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CaFeGe2

Alexandria ALEX

Alex-ID: agm002811552 · Space group: I-42d (#122)

Basic Information

Formula
CaFeGe2
Alex-ID
agm002811552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
191.38
ų
Cell a
5.1237
Å
Cell b
5.1237
Å
Cell c
8.1406
Å
α angle
71.66
°
β angle
71.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeGe2
Ge
4.00 · 50.0%
Ca
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3358
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-39.9239
eV
Raw total energy
-39.9239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0650
eV
DOS at Fermi level
3.3438
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ca(FeGe)6 CaGe2 CaGe

Computed at

2016-03-19 19:25:05

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: agm002811552).

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 agm002811552
data_agm002811552
_cell_length_a     5.12368
_cell_length_b     5.12368
_cell_length_c     8.14060
_cell_angle_alpha  71.65736
_cell_angle_beta   71.65736
_cell_angle_gamma  90.00000
_cell_volume       191.37636
_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
  Ge1 Ge 0.84406 0.12500 0.25000 1.00000
  Ge2 Ge 0.90594 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.15594 0.75000 1.00000
  Ge4 Ge 0.87500 0.09406 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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