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CsMnTeHRhS

Alexandria ALEX

Alex-ID: agm006380928 · Space group: Cm (#8)

Basic Information

Formula
CsMnTeHRhS
Alex-ID
agm006380928
Elements
6
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.93
ų
Cell a
4.1033
Å
Cell b
4.2235
Å
Cell c
8.5134
Å
α angle
107.77
°
β angle
76.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnTeHRhS
Cs
1.00 · 16.7%
Mn
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.5797
eV/atom
Corrected total energy
-31.3645
eV
Raw total energy
-30.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2435
eV
DOS at Fermi level
1.8561
Total magnetisation
4.2454
μB

Additional Information

Prototype ID

ABCDEF_541_spg1

Decomposition

MnH4Rh3 Te8Rh9 Cs2TeH2 Cs2Mn3S4 MnRh Te2Rh

Computed at

2024-02-26 16:13:12

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: agm006380928).

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 agm006380928
data_agm006380928
_cell_length_a     4.10330
_cell_length_b     4.22349
_cell_length_c     8.51338
_cell_angle_alpha  107.76982
_cell_angle_beta   76.04145
_cell_angle_gamma  90.03711
_cell_volume       135.92540
_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 0.89084 0.48950 0.19185 1.00000
  Mn1 Mn 0.10168 0.77895 0.76866 1.00000
  Te1 Te 0.22310 0.18842 0.52641 1.00000
  H1 H 0.68454 0.79358 0.60225 1.00000
  Rh1 Rh 0.62296 0.15695 0.72668 1.00000
  S1 S 0.52156 0.82043 0.92910 1.00000
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