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Cs2MgGe

Alexandria ALEX

Alex-ID: agm005495713 · Space group: I-42d (#122)

Basic Information

Formula
Cs2MgGe
Alex-ID
agm005495713
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
340.00
ų
Cell a
13.5501
Å
Cell b
13.5501
Å
Cell c
13.5501
Å
α angle
158.30
°
β angle
158.30
°
γ angle
30.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgGe
Cs
4.00 · 50.0%
Mg
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7022
eV/atom
Formation energy
0.5407
eV/atom
Corrected total energy
-11.5240
eV
Raw total energy
-11.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mg2Ge Cs CsGe

Computed at

2023-03-19 01:51:50.320360

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: agm005495713).

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 agm005495713
data_agm005495713
_cell_length_a     13.55010
_cell_length_b     13.55010
_cell_length_c     13.55010
_cell_angle_alpha  158.29648
_cell_angle_beta   158.29648
_cell_angle_gamma  30.88272
_cell_volume       339.99818
_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
  Cs1 Cs 0.62614 0.12500 0.00114 1.00000
  Cs2 Cs 0.12386 0.62500 0.99886 1.00000
  Cs3 Cs 0.87500 0.87614 0.50114 1.00000
  Cs4 Cs 0.37500 0.37386 0.49886 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
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