Ba3Ge4
Traditional Materials TRAMP-ID: mp-9858 · Space group: Cmmm (#65)
Basic Information
Formula
Ba3Ge4
MP-ID
mp-9858
Elements
2
Sites
28
Density
5.2235
g/cm³
Volume
893.35
ų
Cell a
8.5563
Å
Cell b
8.5563
Å
Cell c
12.2116
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
92.20
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 14.51 | 6.1058 | 3.5 | (0,0,2) |
| 16.10 | 5.5035 | 10.6 | (1,-1,1) |
| 16.61 | 5.3365 | 4.3 | (1,1,1) |
| 20.47 | 4.3383 | 2.9 | (1,-1,2) |
| 20.78 | 4.2750 | 7.4 | (2,0,0) |
| 20.88 | 4.2551 | 1.5 | (1,1,2) |
| 22.90 | 3.8837 | 2.4 | (2,-1,0) |
| 23.62 | 3.7663 | 2.4 | (2,1,0) |
| 24.05 | 3.7010 | 8.7 | (2,-1,1) |
| 24.22 | 3.6753 | 27.7 | (1,0,3) |
| 24.74 | 3.5990 | 3.8 | (2,1,1) |
| 25.43 | 3.5020 | 85.3 | (2,0,2) |
| 26.23 | 3.3969 | 10.8 | (1,-1,3) |
| 26.56 | 3.3565 | 24.7 | (1,1,3) |
| 27.21 | 3.2770 | 23.7 | (2,-1,2) |
| 27.83 | 3.2055 | 35.3 | (2,1,2) |
| 28.97 | 3.0826 | 36.7 | (2,-2,0) |
| 29.25 | 3.0529 | 13.4 | (0,0,4) |
| 29.90 | 2.9888 | 17.1 | (2,-2,1) |
| 30.13 | 2.9665 | 27.5 | (2,2,0) |
| 31.02 | 2.8827 | 10.8 | (2,2,1) |
| 31.85 | 2.8099 | 12.8 | (2,-1,3) |
| 31.85 | 2.8099 | 12.8 | (2,-1,-3) |
| 32.25 | 2.7754 | 100.0 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.56986
eV/atom
Energy/atom
-4.03401
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9143
eV/atom
Volume/atom
31.91
ų
c/a Ratio
1.4272
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Binary Alloy
Matrix Element
Ge · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9858
Reference Citation
The crystal structure and related material properties of Ba3Ge4 were obtained from the Materials Project database (MP-ID: mp-9858, 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_Ba3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55625962
_cell_length_b 8.55625949
_cell_length_c 12.21162931
_cell_angle_alpha 89.99999528
_cell_angle_beta 89.99999511
_cell_angle_gamma 92.19806315
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ge4
_chemical_formula_sum 'Ba12 Ge16'
_cell_volume 893.35042392
_cell_formula_units_Z 4
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 0.50000000 0.74417110 1.0
Ba Ba1 1 0.50000000 -0.00000000 0.25582890 1.0
Ba Ba2 1 -0.00000000 0.50000000 0.25582890 1.0
Ba Ba3 1 0.50000000 0.00000000 0.74417110 1.0
Ba Ba4 1 0.50000000 0.50000000 0.32415772 1.0
Ba Ba5 1 0.50000000 0.50000000 0.67584228 1.0
Ba Ba6 1 0.00000000 0.00000000 0.16086357 1.0
Ba Ba7 1 -0.00000000 -0.00000000 0.83913643 1.0
Ba Ba8 1 0.33703470 0.33703570 -0.00000000 1.0
Ba Ba9 1 0.66296530 0.66296530 0.00000000 1.0
Ba Ba10 1 0.84134607 0.15865393 0.50000000 1.0
Ba Ba11 1 0.15865393 0.84134607 0.50000000 1.0
Ge Ge12 1 0.80262558 0.80262558 0.34981175 1.0
Ge Ge13 1 0.19737442 0.19737442 0.34981175 1.0
Ge Ge14 1 0.80262558 0.80262558 0.65018825 1.0
Ge Ge15 1 0.19737442 0.19737442 0.65018825 1.0
Ge Ge16 1 0.29326288 0.70673712 0.13769477 1.0
Ge Ge17 1 0.70673712 0.29326288 0.13769477 1.0
Ge Ge18 1 0.70673712 0.29326288 0.86230523 1.0
Ge Ge19 1 0.29326288 0.70673712 0.86230523 1.0
Ge Ge20 1 0.06439077 0.65877467 -0.00000000 1.0
Ge Ge21 1 0.93560923 0.34122533 0.00000000 1.0
Ge Ge22 1 0.65877467 0.06439077 -0.00000000 1.0
Ge Ge23 1 0.34122533 0.93560923 0.00000000 1.0
Ge Ge24 1 0.59192490 0.79833789 0.50000000 1.0
Ge Ge25 1 0.40807510 0.20166211 0.50000000 1.0
Ge Ge26 1 0.79833789 0.59192490 0.50000000 1.0
Ge Ge27 1 0.20166211 0.40807510 0.50000000 1.0
