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Ce2TmSb2

Alexandria ALEX

Alex-ID: agm003398554 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2TmSb2
Alex-ID
agm003398554
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
310.79
ų
Cell a
4.4521
Å
Cell b
6.2094
Å
Cell c
12.0426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmSb2
Ce
4.00 · 40.0%
Tm
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.7185
eV/atom
Corrected total energy
-56.3531
eV
Raw total energy
-56.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
30.1239
Total magnetisation
5.4864
μB

Additional Information

Prototype ID

AB2C2_1389_spg36

Decomposition

CeTmSb CeSb

Computed at

2022-02-11 21:13:25.047017

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: agm003398554).

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 agm003398554
data_agm003398554
_cell_length_a     4.45207
_cell_length_b     6.20944
_cell_length_c     12.04263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.00762
_cell_volume       310.78900
_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 0.94127 0.88255 0.11958 1.00000
  Ce2 Ce 0.33267 0.66534 0.84012 1.00000
  Ce3 Ce 0.05873 0.11745 0.61958 1.00000
  Ce4 Ce 0.66733 0.33466 0.34012 1.00000
  Tm1 Tm 0.64481 0.28962 0.00081 1.00000
  Tm2 Tm 0.35519 0.71038 0.50081 1.00000
  Sb1 Sb 0.24056 0.48113 0.15163 1.00000
  Sb2 Sb 0.02954 0.05907 0.87316 1.00000
  Sb3 Sb 0.75944 0.51887 0.65163 1.00000
  Sb4 Sb 0.97046 0.94093 0.37316 1.00000
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