Ba2Sb
传统材料 TRAMP-ID: mp-9908 · Space group: I4/mmm (#139)
Basic Information
Formula
Ba2Sb
MP-ID
mp-9908
Elements
2
Sites
6
Density
4.9704
g/cm³
Volume
264.87
ų
Cell a
5.2698
Å
Cell b
5.2698
Å
Cell c
10.2400
Å
α Angle
104.91
°
β Angle
104.91
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 9.27 | 9.5380 | 5.4 | (0,0,1) |
| 17.46 | 5.0795 | 3.1 | (1,0,0) |
| 21.91 | 4.0575 | 2.2 | (1,0,1) |
| 23.88 | 3.7263 | 8.3 | (1,1,-1) |
| 23.88 | 3.7263 | 8.3 | (1,-1,0) |
| 25.67 | 3.4708 | 100.0 | (1,1,0) |
| 28.07 | 3.1793 | 30.9 | (0,0,3) |
| 28.89 | 3.0903 | 38.8 | (1,0,2) |
| 30.44 | 2.9363 | 91.2 | (1,1,1) |
| 34.03 | 2.6349 | 33.6 | (2,0,-1) |
| 34.03 | 2.6349 | 33.6 | (0,2,-1) |
| 37.14 | 2.4206 | 2.7 | (1,0,3) |
| 37.14 | 2.4206 | 8.1 | (1,0,-4) |
| 37.73 | 2.3845 | 2.4 | (0,0,4) |
| 44.67 | 2.0287 | 34.4 | (2,0,2) |
| 45.14 | 2.0085 | 4.3 | (1,-1,4) |
| 45.14 | 2.0085 | 4.3 | (1,1,-5) |
| 45.22 | 2.0050 | 11.2 | (2,1,1) |
| 45.22 | 2.0050 | 11.2 | (1,2,1) |
| 46.16 | 1.9665 | 3.1 | (1,0,4) |
| 46.16 | 1.9665 | 3.1 | (1,0,-5) |
| 47.67 | 1.9076 | 1.1 | (0,0,5) |
| 48.88 | 1.8631 | 23.8 | (2,2,-2) |
| 51.25 | 1.7826 | 8.4 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.92435
eV/atom
Energy/atom
-3.58000
eV/atom
Energy above Hull
0.0258
eV/atom
Uncorrected Energy
-27.2448
eV/atom
Volume/atom
44.15
ų
c/a Ratio
1.9432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0020
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.685
Family
Binary Alloy
Matrix Element
Ba · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9908
Reference Citation
The crystal structure and related material properties of Ba2Sb were obtained from the Materials Project database (MP-ID: mp-9908, 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_Ba2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26976240
_cell_length_b 5.26976195
_cell_length_c 10.24002684
_cell_angle_alpha 104.91062431
_cell_angle_beta 104.91061871
_cell_angle_gamma 89.99999598
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Sb
_chemical_formula_sum 'Ba4 Sb2'
_cell_volume 264.87329781
_cell_formula_units_Z 2
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 0.31955125 0.31955125 0.63910349 1.0
Ba Ba1 1 0.68044875 0.68044875 0.36089651 1.0
Ba Ba2 1 -0.00000000 0.50000000 -0.00000000 1.0
Ba Ba3 1 0.50000000 0.00000000 -0.00000000 1.0
Sb Sb4 1 0.86608327 0.86608327 0.73216654 1.0
Sb Sb5 1 0.13391673 0.13391673 0.26783346 1.0
