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Ca3Fe3Ge7

Alexandria ALEX

Alex-ID: agm008409293 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Fe3Ge7
Alex-ID
agm008409293
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
248.22
ų
Cell a
12.9998
Å
Cell b
12.9998
Å
Cell c
4.4051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Fe3Ge7
Ca
3.00 · 23.1%
Fe
3.00 · 23.1%
Ge
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-67.6540
eV
Raw total energy
-67.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.3222
Total magnetisation
3.9212
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

Ca(FeGe)6 CaGe2 CaGe

Computed at

2024-04-21 10:56:01.179248

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: agm008409293).

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 agm008409293
data_agm008409293
_cell_length_a     12.99984
_cell_length_b     12.99984
_cell_length_c     4.40513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.52280
_cell_volume       248.22293
_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 0.00315 0.99685 0.00000 1.00000
  Ca2 Ca 0.68870 0.31130 0.50000 1.00000
  Ca3 Ca 0.31521 0.68479 0.50000 1.00000
  Fe1 Fe 0.87309 0.12691 0.00000 1.00000
  Fe2 Fe 0.13267 0.86733 0.00000 1.00000
  Fe3 Fe 0.44084 0.55916 0.50000 1.00000
  Ge1 Ge 0.59714 0.40286 0.00000 1.00000
  Ge2 Ge 0.40801 0.59199 0.00000 1.00000
  Ge3 Ge 0.78245 0.21755 0.00000 1.00000
  Ge4 Ge 0.22388 0.77612 0.00000 1.00000
  Ge5 Ge 0.90921 0.09079 0.50000 1.00000
  Ge6 Ge 0.09602 0.90398 0.50000 1.00000
  Ge7 Ge 0.52962 0.47038 0.50000 1.00000
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