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CaAc(TbIn2)2

Alexandria ALEX

Alex-ID: agm004808908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaAc(TbIn2)2
Alex-ID
agm004808908
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.47
ų
Cell a
5.4766
Å
Cell b
5.4766
Å
Cell c
9.6009
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(TbIn2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Tb
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-29.7286
eV
Raw total energy
-29.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ca2TbIn3 AcIn TbIn

Computed at

2022-07-13 10:07:54.339550

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: agm004808908).

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 agm004808908
data_agm004808908
_cell_length_a     5.47663
_cell_length_b     5.47663
_cell_length_c     9.60093
_cell_angle_alpha  73.42837
_cell_angle_beta   73.42837
_cell_angle_gamma  60.00000
_cell_volume       235.47297
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.75260 0.75260 0.74219 1.00000
  Tb2 Tb 0.24740 0.24740 0.25781 1.00000
  In1 In 0.37816 0.37816 0.86552 1.00000
  In2 In 0.87250 0.87250 0.38251 1.00000
  In3 In 0.12750 0.12750 0.61749 1.00000
  In4 In 0.62184 0.62184 0.13448 1.00000
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