Basic Information
Formula
Ca(Tc2Ge)2
MP-ID
mp-3202511
Elements
3
Sites
7
Density
7.8819
g/cm³
Volume
121.64
ų
Cell a
7.4676
Å
Cell b
7.4676
Å
Cell c
4.1082
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
147.93
°
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 |
|---|---|---|---|
| 12.33 | 7.1771 | 100.0 | (1,-1,0) |
| 21.63 | 4.1082 | 7.2 | (0,0,1) |
| 22.42 | 3.9649 | 7.1 | (1,0,0) |
| 28.57 | 3.1244 | 1.7 | (2,-1,0) |
| 31.35 | 2.8529 | 1.5 | (1,0,1) |
| 33.15 | 2.7027 | 10.5 | (2,-2,1) |
| 36.12 | 2.4869 | 87.3 | (2,-1,1) |
| 38.19 | 2.3564 | 9.5 | (3,-2,0) |
| 43.79 | 2.0674 | 4.9 | (3,-3,1) |
| 43.89 | 2.0627 | 33.8 | (1,1,0) |
| 44.09 | 2.0541 | 33.3 | (0,0,2) |
| 44.32 | 2.0440 | 93.6 | (3,-2,1) |
| 45.77 | 1.9825 | 7.5 | (2,0,0) |
| 45.96 | 1.9748 | 7.4 | (1,-1,2) |
| 49.44 | 1.8434 | 1.6 | (1,1,1) |
| 49.65 | 1.8363 | 3.9 | (4,-3,0) |
| 50.01 | 1.8239 | 1.8 | (1,0,2) |
| 50.89 | 1.7943 | 7.3 | (4,-4,0) |
| 54.76 | 1.6764 | 10.2 | (4,-3,1) |
| 56.09 | 1.6397 | 4.4 | (3,-1,1) |
| 59.72 | 1.5484 | 4.9 | (3,-2,2) |
| 63.74 | 1.4602 | 3.1 | (4,-2,1) |
| 63.97 | 1.4555 | 21.3 | (1,1,2) |
| 64.97 | 1.4354 | 8.8 | (5,-5,0) |
Energy Properties
Formation Energy/atom
-0.31340
eV/atom
Energy/atom
-20.11924
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1192
eV/atom
Volume/atom
17.38
ų
c/a Ratio
0.5501
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
Tc · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
Tc-rich Multi-Component
Matrix Element
Tc · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202511
Reference Citation
The crystal structure and related material properties of Ca(Tc2Ge)2 were obtained from the Materials Project database (MP-ID: mp-3202511, 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_Ca(Tc2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46764115
_cell_length_b 7.46764086
_cell_length_c 4.10818151
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.93079119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(Tc2Ge)2
_chemical_formula_sum 'Ca1 Tc4 Ge2'
_cell_volume 121.63668993
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc1 1 0.80487520 0.19512480 0.50000000 1.0
Tc Tc2 1 0.19512480 0.80487520 0.50000000 1.0
Tc Tc3 1 0.69927578 0.30072422 0.00000000 1.0
Tc Tc4 1 0.30072422 0.69927578 0.00000000 1.0
Ge Ge5 1 0.58959963 0.41040037 0.50000000 1.0
Ge Ge6 1 0.41040037 0.58959963 0.50000000 1.0
