Basic Information
Formula
BaAgSb
MP-ID
mp-11213
Elements
3
Sites
6
Density
6.1042
g/cm³
Volume
199.65
ų
Cell a
5.7593
Å
Cell b
5.7593
Å
Cell c
6.9502
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
No
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.63 | 3.4751 | 9.5 | (0,0,0,2) |
| 31.06 | 2.8796 | 79.9 | (2,-1,-1,0) |
| 31.06 | 2.8796 | 40.0 | (1,1,-2,0) |
| 31.37 | 2.8513 | 100.0 | (1,0,-1,2) |
| 40.69 | 2.2173 | 16.7 | (2,-1,-1,2) |
| 44.73 | 2.0261 | 36.7 | (2,0,-2,2) |
| 52.68 | 1.7376 | 8.7 | (0,0,0,4) |
| 55.25 | 1.6626 | 7.6 | (3,-3,0,0) |
| 55.25 | 1.6626 | 15.1 | (3,0,-3,0) |
| 55.45 | 1.6571 | 38.1 | (3,-1,-2,2) |
| 61.87 | 1.4998 | 1.7 | (3,-3,0,2) |
| 61.87 | 1.4998 | 3.3 | (3,0,-3,2) |
| 62.42 | 1.4877 | 31.2 | (2,-1,-1,4) |
| 64.75 | 1.4398 | 13.9 | (4,-2,-2,0) |
| 70.84 | 1.3302 | 2.3 | (4,-2,-2,2) |
| 70.84 | 1.3302 | 1.1 | (2,2,-4,2) |
| 73.71 | 1.2852 | 5.4 | (4,-3,-1,2) |
| 73.71 | 1.2852 | 10.8 | (4,-1,-3,2) |
| 79.85 | 1.2012 | 15.5 | (3,0,-3,4) |
| 82.12 | 1.1737 | 2.0 | (4,-4,0,2) |
| 82.12 | 1.1737 | 4.1 | (4,0,-4,2) |
| 86.19 | 1.1283 | 5.5 | (1,0,-1,6) |
| 88.11 | 1.1087 | 12.4 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.40835
eV/atom
Energy/atom
-3.37199
eV/atom
Energy above Hull
0.4367
eV/atom
Uncorrected Energy
-3.3080
eV/atom
Volume/atom
33.27
ų
c/a Ratio
1.2068
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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 · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11213
Reference Citation
The crystal structure and related material properties of BaAgSb were obtained from the Materials Project database (MP-ID: mp-11213, 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_BaAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75926046
_cell_length_b 5.75926046
_cell_length_c 6.95022200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000530
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgSb
_chemical_formula_sum 'Ba2 Ag2 Sb2'
_cell_volume 199.64697075
_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 0.33333300 0.66666700 0.25000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.75000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb5 1 0.66666700 0.33333300 0.25000000 1.0
