Basic Information
Formula
Ba(Sb3Ru)4
MP-ID
mp-9976
Elements
3
Sites
17
Density
8.0572
g/cm³
Volume
412.75
ų
Cell a
8.1240
Å
Cell b
8.1240
Å
Cell c
8.1240
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 18.92 | 4.6904 | 8.0 | (1,1,-1) |
| 26.88 | 3.3166 | 10.7 | (2,0,0) |
| 30.13 | 2.9665 | 100.0 | (2,-1,1) |
| 30.13 | 2.9665 | 100.0 | (2,1,-2) |
| 35.82 | 2.5071 | 76.8 | (2,1,0) |
| 35.82 | 2.5071 | 7.0 | (2,1,-3) |
| 38.38 | 2.3452 | 5.0 | (2,2,-2) |
| 40.81 | 2.2111 | 3.7 | (2,-1,2) |
| 40.81 | 2.2111 | 3.7 | (3,-2,-2) |
| 43.13 | 2.0976 | 23.7 | (3,-1,1) |
| 43.13 | 2.0976 | 23.7 | (3,1,-1) |
| 45.35 | 2.0000 | 2.9 | (2,1,1) |
| 45.35 | 2.0000 | 8.8 | (4,-1,-2) |
| 47.48 | 1.9148 | 61.7 | (2,2,0) |
| 49.55 | 1.8397 | 5.1 | (3,0,1) |
| 49.55 | 1.8397 | 54.0 | (3,2,-2) |
| 57.27 | 1.6088 | 10.3 | (2,2,1) |
| 57.27 | 1.6088 | 11.0 | (5,-2,-2) |
| 59.09 | 1.5635 | 9.7 | (3,1,1) |
| 59.09 | 1.5635 | 4.6 | (3,1,-5) |
| 60.87 | 1.5218 | 5.3 | (3,2,0) |
| 60.87 | 1.5218 | 3.8 | (3,2,-5) |
| 62.63 | 1.4832 | 10.0 | (4,2,-2) |
| 62.63 | 1.4832 | 3.2 | (2,4,-2) |
Energy Properties
Formation Energy/atom
-0.32904
eV/atom
Energy/atom
-5.53872
eV/atom
Energy above Hull
0.0128
eV/atom
Uncorrected Energy
-26.0683
eV/atom
Volume/atom
24.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Sb · 0.706
Element Family
N/A
Solute Fraction
0.294
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.649
Family
Sb-rich Multi-Component
Matrix Element
Sb · 0.706
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9976
Reference Citation
The crystal structure and related material properties of Ba(Sb3Ru)4 were obtained from the Materials Project database (MP-ID: mp-9976, 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_Ba(Sb3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12397818
_cell_length_b 8.12397804
_cell_length_c 8.12397768
_cell_angle_alpha 109.47121462
_cell_angle_beta 109.47121423
_cell_angle_gamma 109.47122730
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(Sb3Ru)4
_chemical_formula_sum 'Ba1 Sb12 Ru4'
_cell_volume 412.74740438
_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 0.00000000 0.00000000 1.0
Sb Sb1 1 0.65552090 0.15991149 0.81543239 1.0
Sb Sb2 1 0.34447910 0.15991149 0.50439058 1.0
Sb Sb3 1 0.84008851 0.49560942 0.65552090 1.0
Sb Sb4 1 0.18456761 0.34447910 0.84008851 1.0
Sb Sb5 1 0.15991149 0.81543239 0.65552090 1.0
Sb Sb6 1 0.49560942 0.65552090 0.84008851 1.0
Sb Sb7 1 0.84008851 0.18456761 0.34447910 1.0
Sb Sb8 1 0.81543239 0.65552090 0.15991149 1.0
Sb Sb9 1 0.50439058 0.34447910 0.15991149 1.0
Sb Sb10 1 0.15991149 0.50439058 0.34447910 1.0
Sb Sb11 1 0.65552090 0.84008851 0.49560942 1.0
Sb Sb12 1 0.34447910 0.84008851 0.18456761 1.0
Ru Ru13 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru15 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru16 1 0.00000000 0.00000000 0.50000000 1.0
