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CaCe2(TmSb2)3

Alexandria ALEX

Alex-ID: agm034698958 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2(TmSb2)3
Alex-ID
agm034698958
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.13
ų
Cell a
9.8744
Å
Cell b
9.8744
Å
Cell c
8.8490
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2(TmSb2)3
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Tm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.0337
eV/atom
Corrected total energy
-64.4229
eV
Raw total energy
-64.4229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
9.7910
Total magnetisation
0.9930
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaCe2(TmSb2)3

Computed at

2025-03-18 10:15:28

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: agm034698958).

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 agm034698958
data_agm034698958
_cell_length_a     9.87444
_cell_length_b     9.87444
_cell_length_c     8.84904
_cell_angle_alpha  76.95280
_cell_angle_beta   103.04720
_cell_angle_gamma  154.06237
_cell_volume       367.12505
_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 0.50000 0.50000 1.00000
  Ce1 Ce 0.16430 0.83570 0.82875 1.00000
  Ce2 Ce 0.83570 0.16430 0.17125 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16515 0.83485 0.33303 1.00000
  Tm3 Tm 0.83485 0.16515 0.66697 1.00000
  Sb1 Sb 0.66990 0.33010 0.57875 1.00000
  Sb2 Sb 0.33405 0.66595 0.91332 1.00000
  Sb3 Sb 0.33010 0.66990 0.42125 1.00000
  Sb4 Sb 0.00180 0.99820 0.24170 1.00000
  Sb5 Sb 0.99820 0.00180 0.75830 1.00000
  Sb6 Sb 0.66595 0.33405 0.08668 1.00000
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