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Ce2TmTh3

Alexandria ALEX

Alex-ID: agm005679127 · Space group: P-1 (#2)

Basic Information

Formula
Ce2TmTh3
Alex-ID
agm005679127
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.97
ų
Cell a
6.9843
Å
Cell b
8.3790
Å
Cell c
8.3810
Å
α angle
77.80
°
β angle
90.64
°
γ angle
51.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmTh3
Ce
4.00 · 33.3%
Tm
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-76.2956
eV
Raw total energy
-76.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
25.0557
Total magnetisation
0.0065
μB

Additional Information

Prototype ID

AB2C3_1632_spg2

Decomposition

Ce3Th Tm2Th CeTh3

Computed at

2023-08-29 13:23:55.662090

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: agm005679127).

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 agm005679127
data_agm005679127
_cell_length_a     6.98434
_cell_length_b     8.37904
_cell_length_c     8.38103
_cell_angle_alpha  77.80443
_cell_angle_beta   90.64266
_cell_angle_gamma  51.56616
_cell_volume       368.96720
_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 0.53333 0.77042 0.48005 1.00000
  Ce2 Ce 0.95389 0.54501 0.20579 1.00000
  Ce3 Ce 0.53212 0.45497 0.79421 1.00000
  Ce4 Ce 0.95266 0.22959 0.51996 1.00000
  Tm1 Tm 0.94875 0.88995 0.86430 1.00000
  Tm2 Tm 0.53725 0.11006 0.13569 1.00000
  Th1 Th 0.03991 0.77833 0.47527 1.00000
  Th2 Th 0.45745 0.54649 0.19528 1.00000
  Th3 Th 0.02858 0.45349 0.80472 1.00000
  Th4 Th 0.44610 0.22168 0.52475 1.00000
  Th5 Th 0.43842 0.89851 0.85672 1.00000
  Th6 Th 0.04757 0.10149 0.14327 1.00000
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