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CaTb2(PrRh)2

Alexandria ALEX

Alex-ID: agm012980554 · Space group: C2/m (#12)

Basic Information

Formula
CaTb2(PrRh)2
Alex-ID
agm012980554
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.15
ų
Cell a
6.4839
Å
Cell b
6.4839
Å
Cell c
9.1843
Å
α angle
66.34
°
β angle
113.66
°
γ angle
144.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2(PrRh)2
Ca
1.00 · 14.3%
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.4823
eV/atom
Corrected total energy
-38.9135
eV
Raw total energy
-38.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
6.6042
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Pr3Rh Pr7Rh3 Tb5Rh3 Ca

Computed at

2025-04-17 15:24:35

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: agm012980554).

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 agm012980554
data_agm012980554
_cell_length_a     6.48390
_cell_length_b     6.48390
_cell_length_c     9.18434
_cell_angle_alpha  66.34183
_cell_angle_beta   113.65817
_cell_angle_gamma  144.95102
_cell_volume       201.15031
_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
  Tb1 Tb 0.11972 0.88028 0.42358 1.00000
  Tb2 Tb 0.88028 0.11972 0.57642 1.00000
  Pr1 Pr 0.33325 0.66675 0.20314 1.00000
  Pr2 Pr 0.66675 0.33325 0.79686 1.00000
  Rh1 Rh 0.68771 0.31229 0.25946 1.00000
  Rh2 Rh 0.31229 0.68771 0.74054 1.00000
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