Navigation

HEAS Data Platform · Materials Science Database

Y3Si6N11

Elasticity Data ELA

MP-ID: mp-1029652 · Space group: P4bm (#100)

Materials Project API

Basic Information

Formula
Y3Si6N11
MP-ID
mp-1029652
Elements
3
Sites
40
Density
4.1159
g/cm³
Volume
475.50
ų
Cell a
9.9004
Å
Cell b
9.9004
Å
Cell c
4.8512
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4bm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.64 7.0006 23.7 (1,1,0)
17.92 4.9502 8.9 (2,0,0)
18.29 4.8512 61.9 (0,0,1)
20.05 4.4276 1.2 (2,1,0)
22.30 3.9874 5.0 (1,1,1)
25.45 3.5003 8.3 (2,2,0)
27.27 3.2703 51.6 (2,1,1)
28.51 3.1308 26.1 (3,1,0)
31.52 2.8386 75.0 (2,2,1)
34.08 2.6305 100.0 (3,1,1)
37.06 2.4256 31.8 (0,0,2)
37.45 2.4012 44.3 (4,1,0)
37.64 2.3896 24.0 (3,2,1)
38.58 2.3335 8.4 (3,3,0)
39.31 2.2919 1.6 (1,1,2)
40.76 2.2138 22.5 (4,2,0)
40.93 2.2047 1.2 (4,0,1)
41.98 2.1520 24.1 (4,1,1)
42.49 2.1273 13.7 (2,1,2)
43.01 2.1029 5.2 (3,3,1)
45.01 2.0140 6.6 (4,2,1)
45.50 1.9937 13.6 (2,2,2)
45.83 1.9801 1.7 (5,0,0)
46.79 1.9416 5.1 (5,1,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.56977
eV/atom
Energy/atom
-12.26976
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2698
eV/atom
Volume/atom
11.89
ų
c/a Ratio
0.4900

Electronic Properties

Metallic
Non-metal
Band Gap
3.048
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
141.881
GPa
GVRH
94.254
GPa
Young's Modulus E
231.499
GPa
Poisson Ratio ν
0.228
Pugh Ratio K/G
1.505
Vickers Hardness Est.
14.708
GPa
Ductility
Ductile
Anisotropy
0.405
Lame λ
79.045
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.550
Element Family
Metalloid-Nonmetal
Solute Fraction
0.450
Interstitial Fraction
0.850

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4050
Homogeneous Poisson ν
0.2280
Debye Temperature
691.1
K
Sound Velocity
5,299.3
m/s
Homogeneity
0.2280

Related Tasks

Related computation task IDs (4)
aaacgpgg aaaclrkn aaadrqeu aaagazah

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029652
Reference Citation

The crystal structure and related material properties of Y3Si6N11 were obtained from the Materials Project database (MP-ID: mp-1029652, 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
Raw CIF Data 
# generated using pymatgen
data_Y3Si6N11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90037716
_cell_length_b   9.90037716
_cell_length_c   4.85122253
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Si6N11
_chemical_formula_sum   'Y6 Si12 N22'
_cell_volume   475.50454866
_cell_formula_units_Z   2
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  0.31747607  0.81747607  0.98735538  1.0
  Y  Y1  1  0.68252393  0.18252393  0.98735538  1.0
  Y  Y2  1  0.18252393  0.31747607  0.98735538  1.0
  Y  Y3  1  0.81747607  0.68252393  0.98735538  1.0
  Y  Y4  1  0.50000000  0.50000000  0.97504265  1.0
  Y  Y5  1  0.00000000  0.00000000  0.97504265  1.0
  Si  Si6  1  0.42012415  0.29179305  0.53266990  1.0
  Si  Si7  1  0.57987585  0.70820695  0.53266990  1.0
  Si  Si8  1  0.07987585  0.79179305  0.53266990  1.0
  Si  Si9  1  0.92012415  0.20820695  0.53266990  1.0
  Si  Si10  1  0.29179305  0.57987585  0.53266990  1.0
  Si  Si11  1  0.70820695  0.42012415  0.53266990  1.0
  Si  Si12  1  0.79179305  0.92012415  0.53266990  1.0
  Si  Si13  1  0.20820695  0.07987585  0.53266990  1.0
  Si  Si14  1  0.88088808  0.38088808  0.04449714  1.0
  Si  Si15  1  0.11911192  0.61911192  0.04449714  1.0
  Si  Si16  1  0.61911192  0.88088808  0.04449714  1.0
  Si  Si17  1  0.38088808  0.11911192  0.04449714  1.0
  N  N18  1  0.31877212  0.42080997  0.65433507  1.0
  N  N19  1  0.68122788  0.57919003  0.65433507  1.0
  N  N20  1  0.18122788  0.92080997  0.65433507  1.0
  N  N21  1  0.81877212  0.07919003  0.65433507  1.0
  N  N22  1  0.42080997  0.68122788  0.65433507  1.0
  N  N23  1  0.57919003  0.31877212  0.65433507  1.0
  N  N24  1  0.92080997  0.81877212  0.65433507  1.0
  N  N25  1  0.07919003  0.18122788  0.65433507  1.0
  N  N26  1  0.42094596  0.27643013  0.17839612  1.0
  N  N27  1  0.57905404  0.72356987  0.17839612  1.0
  N  N28  1  0.07905404  0.77643013  0.17839612  1.0
  N  N29  1  0.92094596  0.22356987  0.17839612  1.0
  N  N30  1  0.27643013  0.57905404  0.17839612  1.0
  N  N31  1  0.72356987  0.42094596  0.17839612  1.0
  N  N32  1  0.77643013  0.92094596  0.17839612  1.0
  N  N33  1  0.22356987  0.07905404  0.17839612  1.0
  N  N34  1  0.84748222  0.34748222  0.69655714  1.0
  N  N35  1  0.15251778  0.65251778  0.69655714  1.0
  N  N36  1  0.65251778  0.84748222  0.69655714  1.0
  N  N37  1  0.34748222  0.15251778  0.69655714  1.0
  N  N38  1  0.50000000  0.00000000  0.07507365  1.0
  N  N39  1  0.00000000  0.50000000  0.07507365  1.0
Get direct link