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CsMn3As2

Alexandria ALEX

Alex-ID: agm013972685 · Space group: Cm (#8)

Basic Information

Formula
CsMn3As2
Alex-ID
agm013972685
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
262.82
ų
Cell a
7.9630
Å
Cell b
7.9630
Å
Cell c
9.7120
Å
α angle
68.81
°
β angle
111.19
°
γ angle
152.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMn3As2
Cs
2.00 · 16.7%
Mn
6.00 · 50.0%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-77.9013
eV
Raw total energy
-77.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.2249
Total magnetisation
9.8859
μB

Additional Information

Prototype ID

AB2C3_1820_spg71

Decomposition

Cs(MnAs)2 Mn

Computed at

2025-02-03 14:39:28

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: agm013972685).

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 agm013972685
data_agm013972685
_cell_length_a     7.96305
_cell_length_b     7.96305
_cell_length_c     9.71197
_cell_angle_alpha  68.80581
_cell_angle_beta   111.19419
_cell_angle_gamma  152.62642
_cell_volume       262.82368
_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 0.42024 0.57976 0.03935 1.00000
  Cs2 Cs 0.70688 0.29312 0.14959 1.00000
  Mn1 Mn 0.88331 0.11669 0.63688 1.00000
  Mn2 Mn 0.51990 0.48010 0.67539 1.00000
  Mn3 Mn 0.14601 0.85399 0.72328 1.00000
  Mn4 Mn 0.98782 0.01218 0.47798 1.00000
  Mn5 Mn 0.61131 0.38869 0.50517 1.00000
  Mn6 Mn 0.24147 0.75853 0.54937 1.00000
  As1 As 0.03421 0.96579 0.84873 1.00000
  As2 As 0.09094 0.90906 0.34070 1.00000
  As3 As 0.37040 0.62960 0.45532 1.00000
  As4 As 0.75616 0.24384 0.72311 1.00000
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