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CsTm2MnSe4

Alexandria ALEX

Alex-ID: agm004778298 · Space group: Cmcm (#63)

Basic Information

Formula
CsTm2MnSe4
Alex-ID
agm004778298
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
438.73
ų
Cell a
4.1512
Å
Cell b
7.6136
Å
Cell c
14.4279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTm2MnSe4
Cs
2.00 · 12.5%
Tm
4.00 · 25.0%
Mn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-1.3882
eV/atom
Corrected total energy
-88.0740
eV
Raw total energy
-88.0740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.1340
Total magnetisation
8.1043
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

CsTmMnSe3 CsTm3Se5 Mn

Computed at

2022-07-17 05:30:07.802542

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: agm004778298).

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 agm004778298
data_agm004778298
_cell_length_a     4.15115
_cell_length_b     7.61365
_cell_length_c     14.42790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81978
_cell_volume       438.72807
_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 0.10740 0.21479 0.75000 1.00000
  Cs2 Cs 0.89260 0.78521 0.25000 1.00000
  Tm1 Tm 0.36903 0.73805 0.56101 1.00000
  Tm2 Tm 0.63097 0.26195 0.06101 1.00000
  Tm3 Tm 0.63097 0.26195 0.43899 1.00000
  Tm4 Tm 0.36903 0.73805 0.93899 1.00000
  Mn1 Mn 0.82946 0.65893 0.75000 1.00000
  Mn2 Mn 0.17054 0.34107 0.25000 1.00000
  Se1 Se 0.25712 0.51423 0.10304 1.00000
  Se2 Se 0.74288 0.48577 0.60304 1.00000
  Se3 Se 0.74288 0.48577 0.89696 1.00000
  Se4 Se 0.25712 0.51423 0.39696 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.42321 0.84643 0.75000 1.00000
  Se8 Se 0.57679 0.15357 0.25000 1.00000
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