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Ca2TbHRh6

Alexandria ALEX

Alex-ID: agm007644775 · Space group: R-3m (#166)

Basic Information

Formula
Ca2TbHRh6
Alex-ID
agm007644775
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.43
ų
Cell a
7.1770
Å
Cell b
7.1770
Å
Cell c
7.1770
Å
α angle
46.79
°
β angle
46.79
°
γ angle
46.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbHRh6
Ca
2.00 · 20.0%
Tb
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4333
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-57.2646
eV
Raw total energy
-57.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
11.3856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

CaTbRh4 TbRh3 CaH3Rh CaRh2

Computed at

2024-07-09 21:38:46.425848

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: agm007644775).

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 agm007644775
data_agm007644775
_cell_length_a     7.17699
_cell_length_b     7.17699
_cell_length_c     7.17699
_cell_angle_alpha  46.78901
_cell_angle_beta   46.78901
_cell_angle_gamma  46.78901
_cell_volume       179.42613
_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 0.72755 0.72755 0.72755 1.00000
  Ca2 Ca 0.27245 0.27245 0.27245 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.79104 0.27411 0.27411 1.00000
  Rh2 Rh 0.27411 0.27411 0.79104 1.00000
  Rh3 Rh 0.27411 0.79104 0.27411 1.00000
  Rh4 Rh 0.72589 0.20896 0.72589 1.00000
  Rh5 Rh 0.72589 0.72589 0.20896 1.00000
  Rh6 Rh 0.20896 0.72589 0.72589 1.00000
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