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CeTmO4

Alexandria ALEX

Alex-ID: agm002173045 · Space group: I4_1/amd (#141)

Basic Information

Formula
CeTmO4
Alex-ID
agm002173045
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
157.80
ų
Cell a
5.3801
Å
Cell b
5.3825
Å
Cell c
6.6460
Å
α angle
113.88
°
β angle
113.87
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmO4
Tm
2.00 · 16.7%
O
8.00 · 66.7%
Ce
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-3.5712
eV/atom
Corrected total energy
-103.3302
eV
Raw total energy
-97.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.7712
Total magnetisation
1.9844
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

TmO2 CeO2

Computed at

2018-06-15 03:30:39

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: agm002173045).

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 agm002173045
data_agm002173045
_cell_length_a     5.38014
_cell_length_b     5.38248
_cell_length_c     6.64604
_cell_angle_alpha  113.88350
_cell_angle_beta   113.87247
_cell_angle_gamma  90.00854
_cell_volume       157.79782
_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
  Tm1 Tm 0.37501 0.62501 0.75002 1.00000
  Tm2 Tm 0.62499 0.37499 0.24998 1.00000
  O1 O 0.74807 0.99982 0.99989 1.00000
  O2 O 0.25182 0.50007 0.99989 1.00000
  O3 O 0.50008 0.25192 0.50013 1.00000
  O4 O 0.00006 0.74821 0.50013 1.00000
  O5 O 0.99994 0.25179 0.49987 1.00000
  O6 O 0.49992 0.74808 0.49987 1.00000
  O7 O 0.74818 0.49993 0.00011 1.00000
  O8 O 0.25193 0.00018 0.00011 1.00000
  Ce1 Ce 0.12500 0.87500 0.24999 1.00000
  Ce2 Ce 0.87500 0.12500 0.75001 1.00000
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