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Ca(Tb2Sm3)2

Alexandria ALEX

Alex-ID: agm006100451 · Space group: P-6m2 (#187)

Basic Information

Formula
Ca(Tb2Sm3)2
Alex-ID
agm006100451
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
402.16
ų
Cell a
5.2573
Å
Cell b
9.3984
Å
Cell c
9.3984
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tb2Sm3)2
Ca
1.00 · 9.1%
Tb
4.00 · 36.4%
Sm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3433
eV/atom
Formation energy
0.3415
eV/atom
Corrected total energy
-45.1160
eV
Raw total energy
-45.1160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7348
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Tb2Sm Ca Sm

Computed at

2023-10-03 10:14:29

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: agm006100451).

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 agm006100451
data_agm006100451
_cell_length_a     5.25728
_cell_length_b     9.39840
_cell_length_c     9.39841
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.16095
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.79370 0.58740 1.00000
  Tb2 Tb 0.50000 0.41260 0.20630 1.00000
  Tb3 Tb 0.50000 0.79370 0.20630 1.00000
  Tb4 Tb 0.00000 0.33333 0.66667 1.00000
  Sm1 Sm 0.00000 0.53368 0.06735 1.00000
  Sm2 Sm 0.50000 0.58847 0.79424 1.00000
  Sm3 Sm 0.00000 0.53368 0.46632 1.00000
  Sm4 Sm 0.00000 0.93265 0.46632 1.00000
  Sm5 Sm 0.50000 0.20577 0.79424 1.00000
  Sm6 Sm 0.50000 0.20577 0.41153 1.00000
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