Navigation

HEAS Data Platform · Materials Science Database

Ce3Er(TmSb2)4

Alexandria ALEX

Alex-ID: agm045659634 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Er(TmSb2)4
Alex-ID
agm045659634
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
481.91
ų
Cell a
8.7920
Å
Cell b
8.7920
Å
Cell c
8.7920
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er(TmSb2)4
Ce
3.00 · 18.8%
Er
1.00 · 6.3%
Tm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.0598
eV/atom
Corrected total energy
-90.1861
eV
Raw total energy
-90.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
20.2007
Total magnetisation
2.2189
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeTmSb2 CeSb ErTm3Sb4

Computed at

2024-12-12 00:11:43

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: agm045659634).

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 agm045659634
data_agm045659634
_cell_length_a     8.79197
_cell_length_b     8.79197
_cell_length_c     8.79197
_cell_angle_alpha  60.12403
_cell_angle_beta   60.12403
_cell_angle_gamma  60.12403
_cell_volume       481.90565
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75039 0.25589 0.75039 1.00000
  Sb2 Sb 0.75039 0.75039 0.25589 1.00000
  Sb3 Sb 0.74663 0.74663 0.74663 1.00000
  Sb4 Sb 0.25589 0.75039 0.75039 1.00000
  Sb5 Sb 0.74411 0.24961 0.24961 1.00000
  Sb6 Sb 0.25337 0.25337 0.25337 1.00000
  Sb7 Sb 0.24961 0.24961 0.74411 1.00000
  Sb8 Sb 0.24961 0.74411 0.24961 1.00000
Get direct link