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Ca2Zr(CoGe)2

Alexandria ALEX

Alex-ID: agm024737556 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Zr(CoGe)2
Alex-ID
agm024737556
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.36
ų
Cell a
10.5312
Å
Cell b
10.5312
Å
Cell c
10.5312
Å
α angle
22.99
°
β angle
22.99
°
γ angle
22.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr(CoGe)2
Ca
2.00 · 28.6%
Zr
1.00 · 14.3%
Co
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.4654
eV/atom
Corrected total energy
-39.2922
eV
Raw total energy
-39.2922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0946
eV
DOS at Fermi level
6.2376
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2D2_476_spg12

Decomposition

ZrCoGe Ca2Ge Co

Computed at

2025-06-07 15:57:27

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024737556).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024737556
data_agm024737556
_cell_length_a     10.53119
_cell_length_b     10.53119
_cell_length_c     10.53119
_cell_angle_alpha  22.98912
_cell_angle_beta   22.98912
_cell_angle_gamma  22.98912
_cell_volume       156.35604
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.88980 0.88980 0.88980 1.00000
  Ca2 Ca 0.11020 0.11020 0.11020 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.37293 0.37293 0.37293 1.00000
  Co2 Co 0.62707 0.62707 0.62707 1.00000
  Ge1 Ge 0.28394 0.28394 0.28394 1.00000
  Ge2 Ge 0.71606 0.71606 0.71606 1.00000
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