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CsMnAs2

Alexandria ALEX

Alex-ID: agm005750118 · Space group: C2/c (#15)

Basic Information

Formula
CsMnAs2
Alex-ID
agm005750118
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.49
ų
Cell a
6.1060
Å
Cell b
6.2003
Å
Cell c
8.1658
Å
α angle
100.35
°
β angle
111.95
°
γ angle
61.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnAs2
Cs
2.00 · 25.0%
Mn
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-40.5651
eV
Raw total energy
-40.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.2253
Total magnetisation
5.6336
μB

Additional Information

Prototype ID

ABC2_2029_spg15

Decomposition

Cs2As3 Cs(MnAs)2 MnAs

Computed at

2023-07-14 16:16:39.360927

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: agm005750118).

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 agm005750118
data_agm005750118
_cell_length_a     6.10599
_cell_length_b     6.20031
_cell_length_c     8.16579
_cell_angle_alpha  100.34519
_cell_angle_beta   111.95490
_cell_angle_gamma  61.29411
_cell_volume       251.48896
_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 0.08326 0.25000 0.66652 1.00000
  Cs2 Cs 0.91674 0.75000 0.33348 1.00000
  Mn1 Mn 0.74832 0.25000 0.99665 1.00000
  Mn2 Mn 0.25168 0.75000 0.00335 1.00000
  As1 As 0.79531 0.87138 0.84399 1.00000
  As2 As 0.54868 0.62862 0.84399 1.00000
  As3 As 0.20469 0.12862 0.15601 1.00000
  As4 As 0.45132 0.37138 0.15601 1.00000
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