Basic Information
Formula
BaCuSb
MP-ID
mp-11700
Elements
3
Sites
6
Density
6.0715
g/cm³
Volume
176.48
ų
Cell a
4.6001
Å
Cell b
4.6001
Å
Cell c
9.6299
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.43 | 4.8150 | 5.3 | (0,0,0,2) |
| 22.32 | 3.9838 | 3.7 | (1,0,-1,0) |
| 24.18 | 3.6812 | 9.2 | (1,0,-1,1) |
| 29.09 | 3.0694 | 50.0 | (1,0,-1,2) |
| 29.09 | 3.0694 | 100.0 | (1,-1,0,2) |
| 35.93 | 2.4995 | 3.3 | (1,0,-1,3) |
| 37.35 | 2.4075 | 25.7 | (0,0,0,4) |
| 39.17 | 2.3001 | 44.9 | (2,-1,-1,0) |
| 39.17 | 2.3001 | 22.5 | (1,-2,1,0) |
| 43.61 | 2.0754 | 3.3 | (2,-1,-1,2) |
| 43.94 | 2.0605 | 1.2 | (1,0,-1,4) |
| 46.56 | 1.9506 | 1.1 | (2,-2,0,1) |
| 49.52 | 1.8406 | 22.4 | (2,0,-2,2) |
| 49.52 | 1.8406 | 11.2 | (0,2,-2,2) |
| 52.80 | 1.7340 | 1.1 | (1,0,-1,5) |
| 55.23 | 1.6631 | 16.1 | (2,-1,-1,4) |
| 55.23 | 1.6631 | 32.2 | (1,1,-2,4) |
| 62.38 | 1.4887 | 5.5 | (1,0,-1,6) |
| 62.38 | 1.4887 | 11.1 | (1,-1,0,6) |
| 64.88 | 1.4371 | 9.8 | (3,-1,-2,2) |
| 64.88 | 1.4371 | 14.7 | (2,1,-3,2) |
| 64.88 | 1.4371 | 4.9 | (1,-3,2,2) |
| 70.98 | 1.3279 | 3.8 | (3,0,-3,0) |
| 70.98 | 1.3279 | 3.8 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.75794
eV/atom
Energy/atom
-4.14034
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8092
eV/atom
Volume/atom
29.41
ų
c/a Ratio
2.0934
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
KVRH
43.743
GPa
GVRH
29.179
GPa
Young's Modulus E
71.614
GPa
Poisson Ratio ν
0.227
Pugh Ratio K/G
1.499
Vickers Hardness Est.
5.961
GPa
Ductility
Ductile
Anisotropy
0.205
Lame λ
24.290
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2050
Homogeneous Poisson ν
0.2270
Debye Temperature
281.6
K
Sound Velocity
2,427.4
m/s
Homogeneity
0.2270
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11700
Reference Citation
The crystal structure and related material properties of BaCuSb were obtained from the Materials Project database (MP-ID: mp-11700, 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_BaCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60011227
_cell_length_b 4.60011135
_cell_length_c 9.62991207
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999909
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCuSb
_chemical_formula_sum 'Ba2 Cu2 Sb2'
_cell_volume 176.47765841
_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 0.00000000 -0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 -0.00000000 0.00000000 1.0
Cu Cu2 1 0.66666700 0.33333300 0.75000000 1.0
Cu Cu3 1 0.33333300 0.66666700 0.25000000 1.0
Sb Sb4 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb5 1 0.66666700 0.33333300 0.25000000 1.0
