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Ce3Pr2TmTe6

Alexandria ALEX

Alex-ID: agm044774657 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2TmTe6
Alex-ID
agm044774657
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.86
ų
Cell a
7.7286
Å
Cell b
7.7286
Å
Cell c
7.7824
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2TmTe6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Tm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.3653
eV/atom
Corrected total energy
-67.0742
eV
Raw total energy
-67.0742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.4122
Total magnetisation
3.4796
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Ce3PrTe4 PrTmTe2

Computed at

2025-04-01 22:33:15

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: agm044774657).

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 agm044774657
data_agm044774657
_cell_length_a     7.72864
_cell_length_b     7.72864
_cell_length_c     7.78236
_cell_angle_alpha  80.48326
_cell_angle_beta   99.51674
_cell_angle_gamma  59.98556
_cell_volume       379.86364
_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 0.17406 0.17406 0.50000 1.00000
  Ce2 Ce 0.82594 0.82594 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33446 0.33446 0.00000 1.00000
  Pr2 Pr 0.66554 0.66554 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.40215 0.91945 0.24385 1.00000
  Te2 Te 0.23657 0.76343 0.74853 1.00000
  Te3 Te 0.59785 0.08055 0.75615 1.00000
  Te4 Te 0.08055 0.59785 0.24385 1.00000
  Te5 Te 0.76343 0.23657 0.25147 1.00000
  Te6 Te 0.91945 0.40215 0.75615 1.00000
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