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Ca(TbSm)4

Alexandria ALEX

Alex-ID: agm006046952 · Space group: P-1 (#2)

Basic Information

Formula
Ca(TbSm)4
Alex-ID
agm006046952
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
605.19
ų
Cell a
9.1038
Å
Cell b
10.6691
Å
Cell c
11.9695
Å
α angle
106.77
°
β angle
58.74
°
γ angle
141.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TbSm)4
Ca
2.00 · 11.1%
Tb
8.00 · 44.4%
Sm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-77.6464
eV
Raw total energy
-77.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
26.4217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_319_spg2

Decomposition

Tb2Sm Ca Sm

Computed at

2023-08-10 23:41:20.915694

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: agm006046952).

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 agm006046952
data_agm006046952
_cell_length_a     9.10380
_cell_length_b     10.66908
_cell_length_c     11.96954
_cell_angle_alpha  106.76588
_cell_angle_beta   58.73920
_cell_angle_gamma  141.38004
_cell_volume       605.18803
_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 0.49824 0.49873 0.75824 1.00000
  Ca2 Ca 0.50176 0.50127 0.24176 1.00000
  Tb1 Tb 0.17941 0.56062 0.56928 1.00000
  Tb2 Tb 0.50512 0.83496 0.25112 1.00000
  Tb3 Tb 0.18521 0.22322 0.56561 1.00000
  Tb4 Tb 0.15636 0.05370 0.08912 1.00000
  Tb5 Tb 0.81479 0.77678 0.43439 1.00000
  Tb6 Tb 0.84364 0.94630 0.91088 1.00000
  Tb7 Tb 0.82059 0.43938 0.43072 1.00000
  Tb8 Tb 0.49488 0.16504 0.74888 1.00000
  Sm1 Sm 0.20090 0.90334 0.55183 1.00000
  Sm2 Sm 0.16125 0.72063 0.10028 1.00000
  Sm3 Sm 0.50586 0.83348 0.75486 1.00000
  Sm4 Sm 0.11903 0.37077 0.10989 1.00000
  Sm5 Sm 0.88097 0.62923 0.89011 1.00000
  Sm6 Sm 0.49414 0.16652 0.24514 1.00000
  Sm7 Sm 0.83875 0.27937 0.89972 1.00000
  Sm8 Sm 0.79910 0.09666 0.44817 1.00000
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