Yb2Si5N8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292310 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Yb2Si5N8

MP-ID

mp-3292310

Elements

Sites

Density

5.6134

g/cm³

Volume

354.13

Å³

Cell a

7.6654

Cell b

7.6654

Cell c

9.6313

α Angle

69.29

β Angle

69.29

γ Angle

42.56

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.40	6.6085	79.5	(1,1,0)
17.29	5.1280	14.0	(1,0,0)
18.65	4.7577	3.0	(1,0,1)
19.34	4.5885	80.2	(1,1,2)
19.93	4.4554	6.5	(0,0,2)
21.22	4.1861	74.0	(1,0,-1)
24.72	3.6018	19.9	(2,1,1)
26.81	3.3257	52.7	(2,2,2)
26.98	3.3042	14.4	(2,2,0)
27.57	3.2354	3.5	(2,1,2)
28.08	3.1774	11.5	(1,1,-2)
28.41	3.1421	4.8	(1,0,-2)
30.41	2.9393	100.0	(2,1,-1)
32.18	2.7819	38.2	(1,-1,0)
32.54	2.7520	83.4	(1,0,3)
33.43	2.6806	15.2	(2,1,3)
33.43	2.6806	15.2	(1,2,3)
33.75	2.6555	2.4	(1,-1,1)
34.96	2.5665	1.4	(2,0,1)
35.00	2.5640	42.4	(2,0,0)
35.43	2.5336	75.1	(3,2,1)
37.15	2.4203	59.4	(1,0,-3)
37.39	2.4053	7.6	(1,1,4)
37.39	2.4052	1.2	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.24163

eV/atom

Energy/atom

-13.90547

eV/atom

Energy above Hull

0.1208

eV/atom

Uncorrected Energy

-13.9055

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.2565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5492

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.867

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9701

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0655

J/mol·K

Ω Parameter

0.2105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7260

smaller = more stable mixing

VEC

5.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8830

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.440

Family

Interstitial Alloy

Matrix Element

N · 0.533

Related Tasks

Related computation task IDs (1)

aaahfihi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292310

Reference Citation

The crystal structure and related material properties of Yb2Si5N8 were obtained from the Materials Project database (MP-ID: mp-3292310, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Yb2Si5N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66538182
_cell_length_b   7.66538144
_cell_length_c   9.63129700
_cell_angle_alpha   69.29177653
_cell_angle_beta   69.29177721
_cell_angle_gamma   42.55943913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Si5N8
_chemical_formula_sum   'Yb4 Si10 N16'
_cell_volume   354.12941814
_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
  Yb  Yb0  1  0.35282679  0.86805093  0.30295324  1.0
  Yb  Yb1  1  0.86805093  0.35282679  0.80295324  1.0
  Yb  Yb2  1  0.76843087  0.23145143  0.49708343  1.0
  Yb  Yb3  1  0.23145143  0.76843087  0.99708343  1.0
  Si  Si4  1  0.85813518  0.85360141  0.37354029  1.0
  Si  Si5  1  0.85360141  0.85813518  0.87354029  1.0
  Si  Si6  1  0.56966301  0.15630852  0.13082196  1.0
  Si  Si7  1  0.15630852  0.56966301  0.63082196  1.0
  Si  Si8  1  0.25051842  0.25767305  0.43723258  1.0
  Si  Si9  1  0.25767305  0.25051842  0.93723258  1.0
  Si  Si10  1  0.96300534  0.54661123  0.18331836  1.0
  Si  Si11  1  0.54661123  0.96300534  0.68331836  1.0
  Si  Si12  1  0.86199097  0.25348956  0.14661015  1.0
  Si  Si13  1  0.25348956  0.86199097  0.64661015  1.0
  N  N14  1  0.27735747  0.31143077  0.08519508  1.0
  N  N15  1  0.31143077  0.27735747  0.58519508  1.0
  N  N16  1  0.78376119  0.47500962  0.23052039  1.0
  N  N17  1  0.47500962  0.78376119  0.73052039  1.0
  N  N18  1  0.84788675  0.82070399  0.56501095  1.0
  N  N19  1  0.82070399  0.84788675  0.06501095  1.0
  N  N20  1  0.98040434  0.98334475  0.28251727  1.0
  N  N21  1  0.98334475  0.98040434  0.78251727  1.0
  N  N22  1  0.55101606  0.05577262  0.32404791  1.0
  N  N23  1  0.05577262  0.55101606  0.82404791  1.0
  N  N24  1  0.03766137  0.55404861  0.33009696  1.0
  N  N25  1  0.55404861  0.03766137  0.83009696  1.0
  N  N26  1  0.13693111  0.11952113  0.50254415  1.0
  N  N27  1  0.11952113  0.13693111  0.00254415  1.0
  N  N28  1  0.35033931  0.62585220  0.56660929  1.0
  N  N29  1  0.62585220  0.35033931  0.06660929  1.0

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