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Ce3TmTe4

Alexandria ALEX

Alex-ID: agm017114358 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3TmTe4
Alex-ID
agm017114358
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.77
ų
Cell a
14.9693
Å
Cell b
14.9693
Å
Cell c
14.9693
Å
α angle
16.92
°
β angle
16.92
°
γ angle
16.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TmTe4
Ce
3.00 · 37.5%
Tm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3259
eV/atom
Corrected total energy
-45.4468
eV
Raw total energy
-45.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.9112
Total magnetisation
3.3389
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Ce3TmTe4

Computed at

2025-01-22 03:06:13

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: agm017114358).

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 agm017114358
data_agm017114358
_cell_length_a     14.96935
_cell_length_b     14.96935
_cell_length_c     14.96935
_cell_angle_alpha  16.91759
_cell_angle_beta   16.91759
_cell_angle_gamma  16.91759
_cell_volume       247.77419
_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 0.25155 0.25155 0.25155 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.74845 0.74845 0.74845 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37144 0.37144 0.37144 1.00000
  Te2 Te 0.12407 0.12407 0.12407 1.00000
  Te3 Te 0.62856 0.62856 0.62856 1.00000
  Te4 Te 0.87593 0.87593 0.87593 1.00000
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