Basic Information
Formula
Tb(CrGe)6
MP-ID
mp-1105082
Elements
3
Sites
13
Density
7.9759
g/cm³
Volume
188.78
ų
Cell a
5.1159
Å
Cell b
5.1166
Å
Cell c
8.3272
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.62 | 8.3272 | 12.0 | (0,0,0,1) |
| 20.04 | 4.4313 | 1.3 | (0,1,-1,0) |
| 20.04 | 4.4307 | 2.6 | (1,0,-1,0) |
| 21.34 | 4.1636 | 2.8 | (0,0,0,2) |
| 22.73 | 3.9119 | 4.7 | (0,1,-1,1) |
| 22.73 | 3.9115 | 9.3 | (1,0,-1,1) |
| 29.44 | 3.0343 | 1.8 | (0,1,-1,2) |
| 29.44 | 3.0342 | 3.7 | (1,0,-1,2) |
| 32.25 | 2.7757 | 17.9 | (0,0,0,3) |
| 35.08 | 2.5583 | 76.6 | (1,1,-2,0) |
| 35.08 | 2.5580 | 38.3 | (2,-1,-1,0) |
| 36.75 | 2.4455 | 2.8 | (1,1,-2,1) |
| 36.76 | 2.4452 | 1.4 | (2,-1,-1,1) |
| 38.26 | 2.3524 | 22.0 | (0,1,-1,3) |
| 38.26 | 2.3523 | 43.9 | (1,0,-1,3) |
| 40.72 | 2.2156 | 22.8 | (0,2,-2,0) |
| 40.73 | 2.2154 | 45.4 | (2,0,-2,0) |
| 41.43 | 2.1797 | 100.0 | (1,1,-2,2) |
| 41.43 | 2.1795 | 50.0 | (2,-1,-1,2) |
| 42.21 | 2.1409 | 1.8 | (2,0,-2,1) |
| 43.47 | 2.0818 | 36.5 | (0,0,0,4) |
| 46.43 | 1.9559 | 17.6 | (0,2,-2,2) |
| 46.43 | 1.9558 | 35.3 | (2,0,-2,2) |
| 48.30 | 1.8842 | 5.3 | (0,1,-1,4) |
Energy Properties
Formation Energy/atom
-0.13707
eV/atom
Energy/atom
-15.89848
eV/atom
Energy above Hull
0.0264
eV/atom
Uncorrected Energy
-7.1364
eV/atom
Volume/atom
14.52
ų
c/a Ratio
1.6277
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0287
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.674
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105082
Reference Citation
The crystal structure and related material properties of Tb(CrGe)6 were obtained from the Materials Project database (MP-ID: mp-1105082, 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_Tb(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11591804
_cell_length_b 5.11658498
_cell_length_c 8.32722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99568774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CrGe)6
_chemical_formula_sum 'Tb1 Cr6 Ge6'
_cell_volume 188.77901991
_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
Tb Tb0 1 0.99998000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.49998800 0.00000000 0.25050300 1.0
Cr Cr2 1 0.49998900 0.50000100 0.25045000 1.0
Cr Cr3 1 0.99998800 0.49999900 0.25045000 1.0
Cr Cr4 1 0.49998800 0.00000000 0.74949700 1.0
Cr Cr5 1 0.49998900 0.50000100 0.74955000 1.0
Cr Cr6 1 0.99998800 0.49999900 0.74955000 1.0
Ge Ge7 1 0.33324400 0.66652200 0.00000000 1.0
Ge Ge8 1 0.66672200 0.33347800 0.00000000 1.0
Ge Ge9 1 0.33325700 0.66655600 0.50000000 1.0
Ge Ge10 1 0.66670100 0.33344400 0.50000000 1.0
Ge Ge11 1 0.99998400 0.00000000 0.34612600 1.0
Ge Ge12 1 0.99998400 0.00000000 0.65387400 1.0
