Navigation

HEAS Data Platform · Materials Science Database

Ca2Tb2GaRh4

Alexandria ALEX

Alex-ID: agm004568321 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Tb2GaRh4
Alex-ID
agm004568321
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.80
ų
Cell a
6.4253
Å
Cell b
6.4253
Å
Cell c
6.4253
Å
α angle
93.46
°
β angle
118.02
°
γ angle
118.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2GaRh4
Ca
2.00 · 22.2%
Tb
2.00 · 22.2%
Ga
1.00 · 11.1%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
-0.4137
eV/atom
Corrected total energy
-49.4275
eV
Raw total energy
-49.4275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ca2GaRh2 TbRh

Computed at

2022-06-19 10:33:55.381640

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: agm004568321).

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 agm004568321
data_agm004568321
_cell_length_a     6.42534
_cell_length_b     6.42534
_cell_length_c     6.42534
_cell_angle_alpha  93.46376
_cell_angle_beta   118.02076
_cell_angle_gamma  118.02076
_cell_volume       192.80499
_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 0.75000 0.25000 1.00000
  Ca2 Ca 0.50000 0.25000 0.75000 1.00000
  Tb1 Tb 1.00000 0.68438 0.68438 1.00000
  Tb2 Tb 0.00000 0.31562 0.31562 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.73858 0.26142 1.00000
  Rh2 Rh 0.47715 0.73858 0.73858 1.00000
  Rh3 Rh 0.00000 0.26142 0.73858 1.00000
  Rh4 Rh 0.52285 0.26142 0.26142 1.00000
Get direct link