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Ca3TbIn4

Alexandria ALEX

Alex-ID: agm017808042 · Space group: R-3m (#166)

Basic Information

Formula
Ca3TbIn4
Alex-ID
agm017808042
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.07
ų
Cell a
9.3906
Å
Cell b
9.3906
Å
Cell c
9.3906
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TbIn4
Ca
3.00 · 37.5%
Tb
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.4469
eV/atom
Corrected total energy
-25.2925
eV
Raw total energy
-25.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Ca2TbIn3 CaIn

Computed at

2024-12-30 22:55:57

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: agm017808042).

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 agm017808042
data_agm017808042
_cell_length_a     9.39059
_cell_length_b     9.39059
_cell_length_c     9.39059
_cell_angle_alpha  33.53200
_cell_angle_beta   33.53200
_cell_angle_gamma  33.53200
_cell_volume       225.06839
_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
  Ca2 Ca 0.25113 0.25113 0.25113 1.00000
  Ca3 Ca 0.74887 0.74887 0.74887 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  In1 In 0.87410 0.87410 0.87410 1.00000
  In2 In 0.62334 0.62334 0.62334 1.00000
  In3 In 0.12590 0.12590 0.12590 1.00000
  In4 In 0.37666 0.37666 0.37666 1.00000
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