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Ce2TmTe3

Alexandria ALEX

Alex-ID: agm005651915 · Space group: C2/m (#12)

Basic Information

Formula
Ce2TmTe3
Alex-ID
agm005651915
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.85
ų
Cell a
7.6304
Å
Cell b
7.7221
Å
Cell c
7.6349
Å
α angle
80.51
°
β angle
60.02
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmTe3
Ce
4.00 · 33.3%
Tm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.3107
eV/atom
Corrected total energy
-67.2574
eV
Raw total energy
-67.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
29.0575
Total magnetisation
4.7538
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ce3TmTe4 CeTmTe2

Computed at

2023-08-25 06:58:09.635832

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: agm005651915).

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 agm005651915
data_agm005651915
_cell_length_a     7.63040
_cell_length_b     7.72205
_cell_length_c     7.63493
_cell_angle_alpha  80.50848
_cell_angle_beta   60.01963
_cell_angle_gamma  70.73129
_cell_volume       367.84536
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.83962 0.50000 0.32077 1.00000
  Ce4 Ce 0.16038 0.50000 0.67923 1.00000
  Tm1 Tm 0.33161 0.00000 0.33677 1.00000
  Tm2 Tm 0.66839 1.00000 0.66323 1.00000
  Te1 Te 0.57620 0.24167 0.34292 1.00000
  Te2 Te 0.73405 0.76579 1.00000 1.00000
  Te3 Te 0.42380 0.75833 0.65708 1.00000
  Te4 Te 0.08088 0.75833 0.34292 1.00000
  Te5 Te 0.91912 0.24167 0.65708 1.00000
  Te6 Te 0.26595 0.23421 0.00000 1.00000
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