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CsTbMnTe4

Alexandria ALEX

Alex-ID: agm005054841 · Space group: P2_1/m (#11)

Basic Information

Formula
CsTbMnTe4
Alex-ID
agm005054841
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
513.90
ų
Cell a
7.7634
Å
Cell b
6.3376
Å
Cell c
10.8459
Å
α angle
90.00
°
β angle
105.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbMnTe4
Cs
2.00 · 14.3%
Tb
2.00 · 14.3%
Mn
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.7918
eV/atom
Corrected total energy
-65.5352
eV
Raw total energy
-65.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
7.3805
Total magnetisation
8.4968
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CsTbTe2 MnTe2

Computed at

2022-07-15 15:08:52.095344

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: agm005054841).

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 agm005054841
data_agm005054841
_cell_length_a     7.76341
_cell_length_b     6.33755
_cell_length_c     10.84595
_cell_angle_alpha  90.00000
_cell_angle_beta   105.62814
_cell_angle_gamma  90.00000
_cell_volume       513.90382
_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 0.76977 0.75000 0.95417 1.00000
  Cs2 Cs 0.23023 0.25000 0.04583 1.00000
  Tb1 Tb 0.74404 0.75000 0.45064 1.00000
  Tb2 Tb 0.25596 0.25000 0.54936 1.00000
  Mn1 Mn 0.27846 0.75000 0.34380 1.00000
  Mn2 Mn 0.72154 0.25000 0.65620 1.00000
  Te1 Te 0.00923 0.50512 0.69409 1.00000
  Te2 Te 0.99077 0.00512 0.30591 1.00000
  Te3 Te 0.99077 0.49488 0.30591 1.00000
  Te4 Te 0.00923 0.99488 0.69409 1.00000
  Te5 Te 0.47063 0.75000 0.18242 1.00000
  Te6 Te 0.52937 0.25000 0.81758 1.00000
  Te7 Te 0.43252 0.75000 0.58997 1.00000
  Te8 Te 0.56748 0.25000 0.41003 1.00000
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