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Cs2MnTe3

Alexandria ALEX

Alex-ID: agm003414701 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2MnTe3
Alex-ID
agm003414701
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
509.06
ų
Cell a
6.7848
Å
Cell b
8.9024
Å
Cell c
8.9024
Å
α angle
71.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnTe3
Cs
4.00 · 33.3%
Mn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6576
eV/atom
Corrected total energy
-48.5061
eV
Raw total energy
-48.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
4.4304
Total magnetisation
6.7953
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Cs2Te3 CsMnTe2 Cs2MnTe2

Computed at

2022-02-22 22:57:39.281724

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: agm003414701).

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 agm003414701
data_agm003414701
_cell_length_a     6.78478
_cell_length_b     8.90237
_cell_length_c     8.90237
_cell_angle_alpha  71.21243
_cell_angle_beta   90.00265
_cell_angle_gamma  90.00265
_cell_volume       509.05856
_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 0.74979 0.19406 0.51512 1.00000
  Cs2 Cs 0.24979 0.51512 0.19406 1.00000
  Cs3 Cs 0.75021 0.48488 0.80594 1.00000
  Cs4 Cs 0.25021 0.80594 0.48488 1.00000
  Mn1 Mn 0.75000 0.92016 0.07984 1.00000
  Mn2 Mn 0.25000 0.07984 0.92016 1.00000
  Te1 Te 0.25000 0.33338 0.66662 1.00000
  Te2 Te 0.75000 0.66662 0.33338 1.00000
  Te3 Te 0.99989 0.86963 0.86947 1.00000
  Te4 Te 0.50011 0.13053 0.13037 1.00000
  Te5 Te 0.49989 0.86947 0.86963 1.00000
  Te6 Te 0.00011 0.13037 0.13053 1.00000
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