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Mn3(Te4Rh)2

Alexandria ALEX

Alex-ID: agm005599809 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(Te4Rh)2
Alex-ID
agm005599809
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.07
ų
Cell a
6.7981
Å
Cell b
7.9052
Å
Cell c
7.9052
Å
α angle
59.34
°
β angle
73.38
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(Te4Rh)2
Mn
3.00 · 23.1%
Te
8.00 · 61.5%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-70.0555
eV
Raw total energy
-70.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.3644
Total magnetisation
10.2973
μB

Additional Information

Prototype ID

A2B3C8_304_spg12

Decomposition

MnTe2 Te2Rh Mn

Computed at

2023-06-16 01:11:43.891266

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: agm005599809).

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 agm005599809
data_agm005599809
_cell_length_a     6.79813
_cell_length_b     7.90520
_cell_length_c     7.90520
_cell_angle_alpha  59.33581
_cell_angle_beta   73.38451
_cell_angle_gamma  73.38451
_cell_volume       345.07180
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 1.00000 0.25444 0.74556 1.00000
  Mn3 Mn 0.00000 0.74556 0.25444 1.00000
  Te1 Te 0.77323 0.62437 0.62437 1.00000
  Te2 Te 0.22677 0.37563 0.37563 1.00000
  Te3 Te 0.77104 0.11920 0.11920 1.00000
  Te4 Te 0.22896 0.88080 0.88080 1.00000
  Te5 Te 0.77756 0.63142 0.10900 1.00000
  Te6 Te 0.77756 0.10900 0.63142 1.00000
  Te7 Te 0.22244 0.89100 0.36858 1.00000
  Te8 Te 0.22244 0.36858 0.89100 1.00000
  Rh1 Rh 0.98660 0.25314 0.25314 1.00000
  Rh2 Rh 0.01340 0.74686 0.74686 1.00000
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