YSb2
Traditional Materials TRAMP-ID: mp-1018112 · Space group: C222 (#21)
Basic Information
Formula
YSb2
MP-ID
mp-1018112
Elements
2
Sites
3
Density
6.4005
g/cm³
Volume
86.24
ų
Cell a
3.6591
Å
Cell b
3.6591
Å
Cell c
7.5165
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.02
°
Space Group
C222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.77 | 7.5165 | 1.6 | (0,0,0,1) |
| 23.67 | 3.7582 | 2.0 | (0,0,0,2) |
| 28.01 | 3.1850 | 13.5 | (1,-1,0,0) |
| 28.46 | 3.1358 | 9.5 | (1,0,-1,0) |
| 30.48 | 2.9326 | 39.1 | (1,-1,0,1) |
| 30.90 | 2.8940 | 100.0 | (1,0,-1,1) |
| 35.84 | 2.5055 | 33.6 | (0,0,0,3) |
| 37.00 | 2.4298 | 29.8 | (1,-1,0,2) |
| 37.35 | 2.4077 | 52.1 | (1,0,-1,2) |
| 46.09 | 1.9692 | 6.7 | (1,-1,0,3) |
| 46.39 | 1.9574 | 5.4 | (1,0,-1,3) |
| 49.85 | 1.8292 | 1.9 | (2,-1,-1,0) |
| 50.68 | 1.8013 | 2.6 | (1,1,-2,0) |
| 51.41 | 1.7774 | 23.4 | (2,-1,-1,1) |
| 52.22 | 1.7517 | 8.4 | (1,1,-2,1) |
| 55.90 | 1.6448 | 15.8 | (2,-1,-1,2) |
| 56.67 | 1.6243 | 8.4 | (1,1,-2,2) |
| 56.89 | 1.6184 | 4.7 | (1,-1,0,4) |
| 57.15 | 1.6119 | 18.7 | (1,0,-1,4) |
| 57.91 | 1.5925 | 8.3 | (2,-2,0,0) |
| 58.90 | 1.5679 | 15.7 | (2,0,-2,0) |
| 62.91 | 1.4774 | 2.1 | (2,-1,-1,3) |
| 63.62 | 1.4625 | 2.5 | (1,1,-2,3) |
| 69.09 | 1.3595 | 5.6 | (1,-1,0,5) |
Energy Properties
Formation Energy/atom
-0.42865
eV/atom
Energy/atom
-24.33739
eV/atom
Energy above Hull
0.4956
eV/atom
Uncorrected Energy
-5.1213
eV/atom
Volume/atom
28.75
ų
c/a Ratio
2.0542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
KVRH
46.260
GPa
GVRH
1.393
GPa
Young's Modulus E
4.137
GPa
Poisson Ratio ν
0.485
Pugh Ratio K/G
33.209
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-11.219
Lame λ
45.331
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Sb · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018112
Reference Citation
The crystal structure and related material properties of YSb2 were obtained from the Materials Project database (MP-ID: mp-1018112, 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
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Raw CIF Data
# generated using pymatgen
data_YSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65907591
_cell_length_b 3.65907591
_cell_length_c 7.51645500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.02019158
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSb2
_chemical_formula_sum 'Y1 Sb2'
_cell_volume 86.24412049
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.00000000 0.67376500 1.0
Sb Sb2 1 0.00000000 0.50000000 0.32623500 1.0
