PrAs
传统材料 TRAMP-ID: mp-1009583 · Space group: P4/mmm (#123)
Basic Information
Formula
PrAs
MP-ID
mp-1009583
Elements
2
Sites
2
Density
7.0916
g/cm³
Volume
50.54
ų
Cell a
3.9247
Å
Cell b
3.9247
Å
Cell c
3.2810
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 |
|---|---|---|---|
| 22.66 | 3.9247 | 13.6 | (1,0,0) |
| 27.18 | 3.2810 | 4.3 | (0,0,1) |
| 32.26 | 2.7752 | 65.6 | (1,1,0) |
| 35.67 | 2.5172 | 100.0 | (1,0,1) |
| 42.67 | 2.1189 | 5.3 | (1,1,1) |
| 46.26 | 1.9624 | 23.9 | (2,0,0) |
| 52.11 | 1.7552 | 3.0 | (2,1,0) |
| 54.49 | 1.6841 | 2.6 | (2,0,1) |
| 56.06 | 1.6405 | 6.7 | (0,0,2) |
| 59.75 | 1.5476 | 44.4 | (2,1,1) |
| 61.24 | 1.5136 | 1.8 | (1,0,2) |
| 66.17 | 1.4122 | 16.3 | (1,1,2) |
| 67.50 | 1.3876 | 7.7 | (2,2,0) |
| 74.20 | 1.2780 | 1.0 | (2,2,1) |
| 75.54 | 1.2586 | 11.1 | (2,0,2) |
| 76.80 | 1.2411 | 10.6 | (3,1,0) |
| 78.75 | 1.2152 | 9.9 | (3,0,1) |
| 80.07 | 1.1985 | 1.7 | (2,1,2) |
| 83.23 | 1.1608 | 1.6 | (3,1,1) |
Energy Properties
Formation Energy/atom
-1.33479
eV/atom
Energy/atom
-23.39053
eV/atom
Energy above Hull
0.4253
eV/atom
Uncorrected Energy
-5.7859
eV/atom
Volume/atom
25.27
ų
c/a Ratio
0.8360
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
70.023
GPa
GVRH
-46.109
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.519
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.930
Lame λ
100.762
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 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
Pr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009583
Reference Citation
The crystal structure and related material properties of PrAs were obtained from the Materials Project database (MP-ID: mp-1009583, 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_PrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92469600
_cell_length_b 3.92469600
_cell_length_c 3.28098300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAs
_chemical_formula_sum 'Pr1 As1'
_cell_volume 50.53776429
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.50000000 0.50000000 0.50000000 1.0
