SmAs
传统材料 TRAMP-ID: mp-1009814 · Space group: P4/mmm (#123)
Basic Information
Formula
SmAs
MP-ID
mp-1009814
Elements
2
Sites
2
Density
7.8671
g/cm³
Volume
47.55
ų
Cell a
3.8485
Å
Cell b
3.8485
Å
Cell c
3.2105
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.11 | 3.8485 | 16.0 | (1,0,0) |
| 27.79 | 3.2105 | 5.1 | (0,0,1) |
| 32.91 | 2.7213 | 65.9 | (1,1,0) |
| 36.45 | 2.4653 | 100.0 | (1,0,1) |
| 43.60 | 2.0759 | 6.2 | (1,1,1) |
| 47.24 | 1.9243 | 23.9 | (2,0,0) |
| 53.22 | 1.7211 | 3.5 | (2,1,0) |
| 55.69 | 1.6505 | 3.1 | (2,0,1) |
| 57.40 | 1.6052 | 6.7 | (0,0,2) |
| 61.09 | 1.5169 | 44.2 | (2,1,1) |
| 62.71 | 1.4815 | 2.1 | (1,0,2) |
| 67.78 | 1.3826 | 16.1 | (1,1,2) |
| 69.02 | 1.3607 | 7.7 | (2,2,0) |
| 75.96 | 1.2528 | 1.2 | (2,2,1) |
| 77.43 | 1.2327 | 11.1 | (2,0,2) |
| 78.61 | 1.2170 | 10.6 | (3,1,0) |
| 80.65 | 1.1913 | 10.0 | (3,0,1) |
| 82.10 | 1.1739 | 2.0 | (2,1,2) |
| 85.29 | 1.1380 | 1.9 | (3,1,1) |
Energy Properties
Formation Energy/atom
-1.35102
eV/atom
Energy/atom
-23.57125
eV/atom
Energy above Hull
0.4478
eV/atom
Uncorrected Energy
-5.7607
eV/atom
Volume/atom
23.78
ų
c/a Ratio
0.8342
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
73.818
GPa
GVRH
-189.775
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.389
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.226
Lame λ
200.335
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Sm · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009814
Reference Citation
The crystal structure and related material properties of SmAs were obtained from the Materials Project database (MP-ID: mp-1009814, 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_SmAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84853800
_cell_length_b 3.84853800
_cell_length_c 3.21046500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAs
_chemical_formula_sum 'Sm1 As1'
_cell_volume 47.55098284
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.50000000 0.50000000 0.50000000 1.0
