Ba3As2
传统材料 TRAMP-ID: mp-1013560 · Space group: Pm-3m (#221)
Basic Information
Formula
Ba3As2
MP-ID
mp-1013560
Elements
2
Sites
5
Density
3.9445
g/cm³
Volume
236.52
ų
Cell a
6.1843
Å
Cell b
6.1843
Å
Cell c
6.1843
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.32 | 6.1843 | 30.3 | (1,0,0) |
| 24.94 | 3.5705 | 99.4 | (1,1,1) |
| 28.87 | 3.0921 | 100.0 | (2,0,0) |
| 32.37 | 2.7657 | 16.9 | (2,1,0) |
| 41.29 | 2.1865 | 75.1 | (2,2,0) |
| 43.92 | 2.0614 | 9.0 | (2,2,1) |
| 48.84 | 1.8646 | 47.3 | (3,1,1) |
| 51.17 | 1.7852 | 26.6 | (2,2,2) |
| 53.42 | 1.7152 | 4.0 | (3,2,0) |
| 59.82 | 1.5461 | 12.5 | (4,0,0) |
| 61.86 | 1.4999 | 5.2 | (4,1,0) |
| 65.83 | 1.4188 | 19.5 | (3,3,1) |
| 67.76 | 1.3828 | 34.5 | (4,2,0) |
| 69.68 | 1.3495 | 3.7 | (4,2,1) |
| 75.28 | 1.2624 | 25.7 | (4,2,2) |
| 77.11 | 1.2369 | 1.7 | (4,3,0) |
| 80.74 | 1.1902 | 14.9 | (3,3,3) |
| 84.34 | 1.1484 | 3.4 | (4,3,2) |
| 89.69 | 1.0932 | 8.6 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.64828
eV/atom
Energy/atom
-3.66771
eV/atom
Energy above Hull
0.4142
eV/atom
Uncorrected Energy
-3.6677
eV/atom
Volume/atom
47.30
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
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.387
Family
Binary Alloy
Matrix Element
Ba · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013560
Reference Citation
The crystal structure and related material properties of Ba3As2 were obtained from the Materials Project database (MP-ID: mp-1013560, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18424600
_cell_length_b 6.18424600
_cell_length_c 6.18424600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3As2
_chemical_formula_sum 'Ba3 As2'
_cell_volume 236.51586112
_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
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
As As3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.50000000 0.50000000 1.0
