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Ca3Ce4TmSb8

Alexandria ALEX

Alex-ID: agm048844485 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Ce4TmSb8
Alex-ID
agm048844485
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
510.36
ų
Cell a
8.9051
Å
Cell b
8.9051
Å
Cell c
8.9051
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ce4TmSb8
Ca
3.00 · 18.8%
Ce
4.00 · 25.0%
Tm
1.00 · 6.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.0004
eV/atom
Corrected total energy
-83.1985
eV
Raw total energy
-83.1985
eV

Electronic Structure

Indirect band gap
0.0009
eV
Direct band gap
0.0166
eV
DOS at Fermi level
11.4930
Total magnetisation
1.2795
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CaCe2Sb3 Ca5Sb4 CaCe2(TmSb2)3 Ce3TmSb5

Computed at

2025-03-02 07:21:47

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: agm048844485).

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 agm048844485
data_agm048844485
_cell_length_a     8.90511
_cell_length_b     8.90511
_cell_length_c     8.90511
_cell_angle_alpha  60.97927
_cell_angle_beta   60.97927
_cell_angle_gamma  60.97927
_cell_volume       510.36284
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75244 0.75244 0.24189 1.00000
  Sb2 Sb 0.75244 0.24189 0.75244 1.00000
  Sb3 Sb 0.75380 0.75380 0.75380 1.00000
  Sb4 Sb 0.24189 0.75244 0.75244 1.00000
  Sb5 Sb 0.75811 0.24756 0.24756 1.00000
  Sb6 Sb 0.24620 0.24620 0.24620 1.00000
  Sb7 Sb 0.24756 0.75811 0.24756 1.00000
  Sb8 Sb 0.24756 0.24756 0.75811 1.00000
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