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Ca3Ge4

Alexandria ALEX

Alex-ID: agm005534005 · Space group: Immm (#71)

Basic Information

Formula
Ca3Ge4
Alex-ID
agm005534005
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.51
ų
Cell a
4.0741
Å
Cell b
4.5245
Å
Cell c
9.7897
Å
α angle
103.36
°
β angle
102.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ge4
Ca
3.00 · 42.9%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-28.2625
eV
Raw total energy
-28.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
2.7528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_53_spg71

Decomposition

CaGe2 CaGe

Computed at

2023-05-27 19:30:43.758780

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: agm005534005).

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 agm005534005
data_agm005534005
_cell_length_a     4.07415
_cell_length_b     4.52445
_cell_length_c     9.78969
_cell_angle_alpha  103.36082
_cell_angle_beta   102.01011
_cell_angle_gamma  90.00000
_cell_volume       171.50960
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.18242 0.18242 0.36484 1.00000
  Ca3 Ca 0.81758 0.81758 0.63516 1.00000
  Ge1 Ge 0.06930 0.56930 0.13860 1.00000
  Ge2 Ge 0.93070 0.43070 0.86140 1.00000
  Ge3 Ge 0.65239 0.65239 0.30478 1.00000
  Ge4 Ge 0.34761 0.34761 0.69522 1.00000
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