Basic Information
Formula
BaCdGe
MP-ID
mp-11816
Elements
3
Sites
6
Density
5.7846
g/cm³
Volume
185.08
ų
Cell a
4.7001
Å
Cell b
4.7001
Å
Cell c
9.6743
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 |
|---|---|---|---|
| 18.34 | 4.8371 | 5.1 | (0,0,0,2) |
| 21.83 | 4.0704 | 3.7 | (1,0,-1,0) |
| 23.71 | 3.7519 | 5.5 | (1,0,-1,1) |
| 28.66 | 3.1145 | 100.0 | (1,-1,0,2) |
| 28.66 | 3.1145 | 50.0 | (1,0,-1,2) |
| 35.52 | 2.5277 | 1.3 | (1,-1,0,3) |
| 37.17 | 2.4186 | 25.0 | (0,0,0,4) |
| 38.30 | 2.3501 | 23.0 | (1,-2,1,0) |
| 38.30 | 2.3501 | 46.1 | (2,-1,-1,0) |
| 42.78 | 2.1138 | 2.2 | (2,-1,-1,2) |
| 42.78 | 2.1138 | 1.1 | (1,1,-2,2) |
| 43.53 | 2.0792 | 1.2 | (1,0,-1,4) |
| 48.53 | 1.8759 | 22.9 | (2,-2,0,2) |
| 48.53 | 1.8759 | 11.4 | (2,0,-2,2) |
| 54.44 | 1.6855 | 16.2 | (1,-2,1,4) |
| 54.44 | 1.6854 | 32.4 | (2,-1,-1,4) |
| 61.90 | 1.4991 | 16.4 | (1,0,-1,6) |
| 63.45 | 1.4661 | 10.1 | (2,-3,1,2) |
| 63.45 | 1.4661 | 15.2 | (3,-1,-2,2) |
| 63.45 | 1.4661 | 5.1 | (2,1,-3,2) |
| 69.25 | 1.3568 | 7.8 | (3,-3,0,0) |
| 69.25 | 1.3568 | 3.9 | (3,0,-3,0) |
| 75.18 | 1.2638 | 6.2 | (2,-2,0,6) |
| 75.18 | 1.2638 | 3.1 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-0.45232
eV/atom
Energy/atom
-2.95299
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7022
eV/atom
Volume/atom
30.85
ų
c/a Ratio
2.0583
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
34.647
GPa
GVRH
23.720
GPa
Young's Modulus E
57.938
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.461
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.454
Lame λ
18.834
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
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.3329
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.107%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4710
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.408
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11816
Reference Citation
The crystal structure and related material properties of BaCdGe were obtained from the Materials Project database (MP-ID: mp-11816, 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_BaCdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70014323
_cell_length_b 4.70014396
_cell_length_c 9.67424830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000941
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdGe
_chemical_formula_sum 'Ba2 Cd2 Ge2'
_cell_volume 185.08450981
_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
Cd Cd2 1 0.33333300 0.66666700 0.25000000 1.0
Cd Cd3 1 0.66666700 0.33333300 0.75000000 1.0
Ge Ge4 1 0.66666700 0.33333300 0.25000000 1.0
Ge Ge5 1 0.33333300 0.66666700 0.75000000 1.0
