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CeTmThTc

Alexandria ALEX

Alex-ID: agm005190097 · Space group: R3m (#160)

Basic Information

Formula
CeTmThTc
Alex-ID
agm005190097
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.26
ų
Cell a
4.4520
Å
Cell b
4.4520
Å
Cell c
6.8582
Å
α angle
90.09
°
β angle
108.91
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmThTc
Ce
1.00 · 25.0%
Tm
1.00 · 25.0%
Th
1.00 · 25.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3435
eV/atom
Formation energy
0.1673
eV/atom
Corrected total energy
-27.5247
eV
Raw total energy
-27.5247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
5.0551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_112_spg8

Decomposition

Th7Tc3 Ce2Tc CeTm2Tc Ce

Computed at

2022-07-11 15:32:31.747778

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: agm005190097).

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 agm005190097
data_agm005190097
_cell_length_a     4.45202
_cell_length_b     4.45202
_cell_length_c     6.85823
_cell_angle_alpha  90.08556
_cell_angle_beta   108.91457
_cell_angle_gamma  119.89035
_cell_volume       109.26292
_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 0.82868 0.27943 0.10811 1.00000
  Tm1 Tm 0.37526 0.05232 0.42757 1.00000
  Th1 Th 0.95286 0.84109 0.79395 1.00000
  Tc1 Tc 0.53533 0.63158 0.16691 1.00000
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