YAl6Si18(N15O)2

High-Entropy Materials HEA

MP-ID: mp-677127 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

YAl6Si18(N15O)2

MP-ID

mp-677127

Elements

Sites

Density

3.2022

g/cm³

Volume

626.70

Å³

Cell a

7.9400

Cell b

7.9410

Cell c

11.4393

α Angle

90.43

β Angle

89.96

γ Angle

119.67

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.73	11.4389	100.0	(0,0,0,1)
12.83	6.8999	32.4	(0,1,-1,0)
12.83	6.8992	40.4	(1,0,-1,0)
12.90	6.8650	34.0	(1,-1,0,0)
14.94	5.9299	51.7	(0,1,-1,-1)
14.97	5.9170	43.5	(1,0,-1,-1)
15.02	5.8987	34.9	(1,0,-1,1)
15.02	5.8986	36.8	(1,-1,0,1)
15.05	5.8869	33.5	(0,1,-1,1)
15.08	5.8741	27.4	(1,-1,0,-1)
15.49	5.7195	38.9	(0,0,0,2)
20.08	4.4213	13.4	(0,1,-1,-2)
20.13	4.4108	31.0	(1,0,-1,-2)
20.16	4.4045	40.7	(1,-1,0,2)
20.20	4.3956	9.9	(1,0,-1,2)
20.25	4.3856	21.3	(0,1,-1,2)
20.26	4.3841	16.0	(1,-1,0,-2)
22.28	3.9902	15.1	(1,1,-2,0)
22.39	3.9703	15.5	(1,-2,1,0)
22.39	3.9699	11.7	(2,-1,-1,0)
23.33	3.8130	15.8	(0,0,0,3)
23.56	3.7755	16.7	(1,1,-2,-1)
23.67	3.7596	13.1	(1,1,-2,1)
23.67	3.7595	12.7	(1,-2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.21393

eV/atom

Energy/atom

-7.99784

eV/atom

Energy above Hull

0.2825

eV/atom

Uncorrected Energy

-7.9737

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0151

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.842

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1273

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3721

J/mol·K

Ω Parameter

0.1407

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6404

smaller = more stable mixing

VEC

4.404

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7004

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacyxdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-677127

Reference Citation

The crystal structure and related material properties of YAl6Si18(N15O)2 were obtained from the Materials Project database (MP-ID: mp-677127, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YAl6Si18(N15O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93999800
_cell_length_b   7.94099432
_cell_length_c   11.43932224
_cell_angle_alpha   90.42873304
_cell_angle_beta   89.96194413
_cell_angle_gamma   119.66644388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAl6Si18(N15O)2
_chemical_formula_sum   'Y1 Al6 Si18 N30 O2'
_cell_volume   626.70234403
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Y  Y0  1  0.67022700  0.32254600  0.13219200  1.0
  Al  Al1  1  0.16292900  0.91348800  0.99428800  1.0
  Al  Al2  1  0.48776000  0.90341200  0.14444900  1.0
  Al  Al3  1  0.25305300  0.08246200  0.25334900  1.0
  Al  Al4  1  0.57331700  0.08655300  0.39890200  1.0
  Al  Al5  1  0.91379800  0.16424900  0.74418700  1.0
  Al  Al6  1  0.91485400  0.16637700  0.25043000  1.0
  Si  Si7  1  0.15948600  0.91021500  0.49508400  1.0
  Si  Si8  1  0.49268400  0.90986800  0.64444400  1.0
  Si  Si9  1  0.08106200  0.56495400  0.64327800  1.0
  Si  Si10  1  0.08607100  0.56914300  0.14220600  1.0
  Si  Si11  1  0.74249800  0.83642300  0.99446400  1.0
  Si  Si12  1  0.74774100  0.83483300  0.50283700  1.0
  Si  Si13  1  0.83466800  0.73951500  0.74794900  1.0
  Si  Si14  1  0.82728300  0.74538300  0.24927300  1.0
  Si  Si15  1  0.42918400  0.51343200  0.64142400  1.0
  Si  Si16  1  0.42353700  0.51510400  0.14406000  1.0
  Si  Si17  1  0.08140300  0.25842600  0.99692200  1.0
  Si  Si18  1  0.09175600  0.26138500  0.49796300  1.0
  Si  Si19  1  0.51031800  0.43022500  0.89027900  1.0
  Si  Si20  1  0.52200100  0.43922900  0.39545600  1.0
  Si  Si21  1  0.92424200  0.48703800  0.89277400  1.0
  Si  Si22  1  0.91943200  0.48659400  0.39913300  1.0
  Si  Si23  1  0.25339000  0.08687500  0.75136100  1.0
  Si  Si24  1  0.56591300  0.07511100  0.88557200  1.0
  N  N25  1  0.61366700  0.94968800  0.51479400  1.0
  N  N26  1  0.60832000  0.95549200  0.99832100  1.0
  N  N27  1  0.04294200  0.66043300  0.51196400  1.0
  N  N28  1  0.03025600  0.64534200  0.01246300  1.0
  N  N29  1  0.98985000  0.00675100  0.00106700  1.0
  N  N30  1  0.00536700  0.98624600  0.74880900  1.0
  N  N31  1  0.00083700  0.00398600  0.50176100  1.0
  N  N32  1  0.33120800  0.66694400  0.66981600  1.0
  N  N33  1  0.32180800  0.65392800  0.17747900  1.0
  N  N34  1  0.68028000  0.68272700  0.62742600  1.0
  N  N35  1  0.67476300  0.68010500  0.12212800  1.0
  N  N36  1  0.68678600  0.67727000  0.87487800  1.0
  N  N37  1  0.68724200  0.69025600  0.37617800  1.0
  N  N38  1  0.01573500  0.32731200  0.62083400  1.0
  N  N39  1  0.99341200  0.32371000  0.11858100  1.0
  N  N40  1  0.34955700  0.39053500  0.50600800  1.0
  N  N41  1  0.34520300  0.38491000  0.00858300  1.0
  N  N42  1  0.41877900  0.35662900  0.25196100  1.0
  N  N43  1  0.39038800  0.34327200  0.75409300  1.0
  N  N44  1  0.95248000  0.60200300  0.75781900  1.0
  N  N45  1  0.93615600  0.59191000  0.25316300  1.0
  N  N46  1  0.66584400  0.33123900  0.92271800  1.0
  N  N47  1  0.67494400  0.35123800  0.42556500  1.0
  N  N48  1  0.32516600  0.00942200  0.86907600  1.0
  N  N49  1  0.31247900  0.99933500  0.38444100  1.0
  N  N50  1  0.00317500  0.32256300  0.87633700  1.0
  N  N51  1  0.00791200  0.32780500  0.37978900  1.0
  N  N52  1  0.64557000  0.04463800  0.75319800  1.0
  N  N53  1  0.65416500  0.07843000  0.24802200  1.0
  N  N54  1  0.99221100  0.98426400  0.24116600  1.0
  O  O55  1  0.31132400  0.99033500  0.62662200  1.0
  O  O56  1  0.33023500  0.01177700  0.11966100  1.0

Get direct link