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CeTmO3

Alexandria ALEX

Alex-ID: agm002302748 · Space group: Imma (#74)

Basic Information

Formula
CeTmO3
Alex-ID
agm002302748
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
160.21
ų
Cell a
6.2274
Å
Cell b
6.2268
Å
Cell c
6.2268
Å
α angle
83.88
°
β angle
125.40
°
γ angle
121.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmO3
Tm
2.00 · 20.0%
O
6.00 · 60.0%
Ce
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
-3.6749
eV/atom
Corrected total energy
-87.3092
eV
Raw total energy
-83.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
6.0442
Total magnetisation
1.8569
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Ce2O3 Tm2O3

Computed at

2019-01-09 03:58:03

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: agm002302748).

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 agm002302748
data_agm002302748
_cell_length_a     6.22740
_cell_length_b     6.22676
_cell_length_c     6.22676
_cell_angle_alpha  83.88122
_cell_angle_beta   125.39511
_cell_angle_gamma  121.82088
_cell_volume       160.20656
_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 0.44110 0.24993 0.69118 1.00000
  Tm2 Tm 0.55890 0.75007 0.30882 1.00000
  O1 O 0.00000 0.14339 0.64339 1.00000
  O2 O 0.50000 0.35658 0.35658 1.00000
  O3 O 1.00000 0.85661 0.35661 1.00000
  O4 O 0.50000 0.64342 0.64342 1.00000
  O5 O 0.81253 0.24998 0.06255 1.00000
  O6 O 0.18747 0.75002 0.93745 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
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