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CeTmTe2Se

Alexandria ALEX

Alex-ID: agm024092999 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeTmTe2Se
Alex-ID
agm024092999
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
303.78
ų
Cell a
7.2953
Å
Cell b
7.2953
Å
Cell c
10.1456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmTe2Se
Ce
2.00 · 20.0%
Tm
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5496
eV/atom
Corrected total energy
-55.8544
eV
Raw total energy
-55.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
14.7217
Total magnetisation
1.9103
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

CeTmTe2Se

Computed at

2025-03-07 12:36:22

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: agm024092999).

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 agm024092999
data_agm024092999
_cell_length_a     7.29527
_cell_length_b     7.29527
_cell_length_c     10.14563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.76425
_cell_volume       303.78098
_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 0.23255 0.76745 0.75000 1.00000
  Ce2 Ce 0.76745 0.23255 0.25000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.85353 0.14647 0.56343 1.00000
  Te2 Te 0.14647 0.85353 0.43657 1.00000
  Te3 Te 0.14647 0.85353 0.06343 1.00000
  Te4 Te 0.85353 0.14647 0.93657 1.00000
  Se1 Se 0.58490 0.41510 0.75000 1.00000
  Se2 Se 0.41510 0.58490 0.25000 1.00000
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