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Cs2MnGa

Alexandria ALEX

Alex-ID: agm005490068 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2MnGa
Alex-ID
agm005490068
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
514.10
ų
Cell a
10.5449
Å
Cell b
10.5449
Å
Cell c
10.5449
Å
α angle
93.08
°
β angle
93.08
°
γ angle
153.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnGa
Cs
4.00 · 50.0%
Mn
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5445
eV/atom
Formation energy
0.4743
eV/atom
Corrected total energy
-24.0292
eV
Raw total energy
-24.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3629
Total magnetisation
7.6002
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

Cs8Ga11 Cs Mn

Computed at

2023-03-20 10:02:42.343217

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: agm005490068).

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 agm005490068
data_agm005490068
_cell_length_a     10.54485
_cell_length_b     10.54485
_cell_length_c     10.54485
_cell_angle_alpha  93.07629
_cell_angle_beta   93.07629
_cell_angle_gamma  153.21053
_cell_volume       514.09607
_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 0.62500 0.37500 0.75000 1.00000
  Cs2 Cs 0.62500 0.87500 0.25000 1.00000
  Cs3 Cs 0.12500 0.37500 0.75000 1.00000
  Cs4 Cs 0.62500 0.37500 0.25000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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