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Ca2Tb5Sm12

Alexandria ALEX

Alex-ID: agm005674377 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Tb5Sm12
Alex-ID
agm005674377
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
654.23
ų
Cell a
6.2298
Å
Cell b
8.7250
Å
Cell c
14.0370
Å
α angle
104.78
°
β angle
92.43
°
γ angle
115.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb5Sm12
Ca
2.00 · 10.5%
Tb
5.00 · 26.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-81.8312
eV
Raw total energy
-81.8312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_295_spg2

Decomposition

Tb2Sm Ca Sm

Computed at

2023-06-27 23:02:55.026327

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: agm005674377).

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 agm005674377
data_agm005674377
_cell_length_a     6.22980
_cell_length_b     8.72499
_cell_length_c     14.03704
_cell_angle_alpha  104.78412
_cell_angle_beta   92.42627
_cell_angle_gamma  115.72932
_cell_volume       654.23437
_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 0.66738 0.88297 0.94047 1.00000
  Ca2 Ca 0.33262 0.11703 0.05953 1.00000
  Tb1 Tb 0.19481 0.40049 0.45119 1.00000
  Tb2 Tb 0.20292 0.41433 0.94626 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.79708 0.58567 0.05374 1.00000
  Tb5 Tb 0.80519 0.59951 0.54881 1.00000
  Sm1 Sm 0.98998 0.97512 0.25139 1.00000
  Sm2 Sm 0.01348 0.65623 0.81722 1.00000
  Sm3 Sm 0.37753 0.43991 0.71023 1.00000
  Sm4 Sm 0.25773 0.75999 0.38414 1.00000
  Sm5 Sm 0.38979 0.77067 0.15706 1.00000
  Sm6 Sm 0.40884 0.81563 0.64125 1.00000
  Sm7 Sm 0.59116 0.18437 0.35875 1.00000
  Sm8 Sm 0.74227 0.24001 0.61586 1.00000
  Sm9 Sm 0.61021 0.22933 0.84294 1.00000
  Sm10 Sm 0.98652 0.34377 0.18278 1.00000
  Sm11 Sm 0.62247 0.56009 0.28977 1.00000
  Sm12 Sm 0.01002 0.02488 0.74861 1.00000
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