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CaGeMo2

Alexandria ALEX

Alex-ID: agm002811697 · Space group: I-42d (#122)

Basic Information

Formula
CaGeMo2
Alex-ID
agm002811697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
183.13
ų
Cell a
4.3935
Å
Cell b
4.3935
Å
Cell c
9.9828
Å
α angle
77.29
°
β angle
77.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGeMo2
Mo
4.00 · 50.0%
Ca
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9516
eV/atom
Formation energy
0.6188
eV/atom
Corrected total energy
-51.6131
eV
Raw total energy
-51.6131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
8.8651
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CaGe Mo

Computed at

2023-03-24 17:20:51.513528

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: agm002811697).

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 agm002811697
data_agm002811697
_cell_length_a     4.39349
_cell_length_b     4.39349
_cell_length_c     9.98280
_cell_angle_alpha  77.28787
_cell_angle_beta   77.28787
_cell_angle_gamma  90.00000
_cell_volume       183.12685
_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
  Mo1 Mo 0.77662 0.12500 0.25000 1.00000
  Mo2 Mo 0.97338 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.22338 0.75000 1.00000
  Mo4 Mo 0.87500 0.02662 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
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