YSb
传统材料 TRAMP-ID: mp-998897 · Space group: Pm-3m (#221)
Basic Information
Formula
YSb
MP-ID
mp-998897
Elements
2
Sites
2
Density
6.3511
g/cm³
Volume
55.08
ų
Cell a
3.8048
Å
Cell b
3.8048
Å
Cell c
3.8048
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.38 | 3.8048 | 2.4 | (1,0,0) |
| 33.30 | 2.6904 | 100.0 | (1,1,0) |
| 47.81 | 1.9024 | 17.8 | (2,0,0) |
| 53.88 | 1.7016 | 1.1 | (2,1,0) |
| 59.51 | 1.5533 | 36.3 | (2,1,1) |
| 69.93 | 1.3452 | 11.1 | (2,2,0) |
| 79.69 | 1.2032 | 15.4 | (3,1,0) |
| 89.16 | 1.0984 | 4.0 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.03521
eV/atom
Energy/atom
-24.04517
eV/atom
Energy above Hull
0.3512
eV/atom
Uncorrected Energy
-6.1057
eV/atom
Volume/atom
27.54
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
62.392
GPa
GVRH
-17.473
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.571
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
14.590
Lame λ
74.041
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Y · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998897
Reference Citation
The crystal structure and related material properties of YSb were obtained from the Materials Project database (MP-ID: mp-998897, 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_YSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80479100
_cell_length_b 3.80479100
_cell_length_c 3.80479100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSb
_chemical_formula_sum 'Y1 Sb1'
_cell_volume 55.07980790
_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 0.50000000 0.50000000 1.0
