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HEAS Data Platform · Materials Science Database

CsTbTmTe3

Alexandria ALEX

Alex-ID: agm005036734 · Space group: P2_1/m (#11)

Basic Information

Formula
CsTbTmTe3
Alex-ID
agm005036734
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
493.20
ų
Cell a
4.9347
Å
Cell b
9.6867
Å
Cell c
11.5272
Å
α angle
116.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTbTmTe3
Cs
2.00 · 16.7%
Tb
2.00 · 16.7%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.2297
eV/atom
Corrected total energy
-53.5276
eV
Raw total energy
-53.5276
eV

Electronic Structure

Indirect band gap
0.0027
eV
Direct band gap
0.0148
eV
DOS at Fermi level
7.1827
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

TbTe CsTmTe2

Computed at

2022-07-07 15:02:28.849908

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: agm005036734).

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 agm005036734
data_agm005036734
_cell_length_a     4.93471
_cell_length_b     9.68670
_cell_length_c     11.52717
_cell_angle_alpha  116.48203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.19569
_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 0.25000 0.23538 0.24771 1.00000
  Cs2 Cs 0.75000 0.76462 0.75229 1.00000
  Tb1 Tb 0.25000 0.66401 0.11760 1.00000
  Tb2 Tb 0.75000 0.33599 0.88240 1.00000
  Tm1 Tm 0.25000 0.13505 0.63188 1.00000
  Tm2 Tm 0.75000 0.86495 0.36812 1.00000
  Te1 Te 0.75000 0.88371 0.12220 1.00000
  Te2 Te 0.25000 0.11629 0.87780 1.00000
  Te3 Te 0.25000 0.78616 0.46254 1.00000
  Te4 Te 0.75000 0.21384 0.53746 1.00000
  Te5 Te 0.75000 0.50546 0.17660 1.00000
  Te6 Te 0.25000 0.49454 0.82340 1.00000
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