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Ca(HoRh)4

Alexandria ALEX

Alex-ID: agm003594530 · Space group: P4_2/n (#86)

Basic Information

Formula
Ca(HoRh)4
Alex-ID
agm003594530
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
437.21
ų
Cell a
5.5618
Å
Cell b
8.8662
Å
Cell c
8.8662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(HoRh)4
Ca
2.00 · 11.1%
Ho
8.00 · 44.4%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.6095
eV/atom
Corrected total energy
-110.4153
eV
Raw total energy
-110.4153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
6.2592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

HoRh Ca

Computed at

2022-04-04 15:57:50.535594

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: agm003594530).

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 agm003594530
data_agm003594530
_cell_length_a     5.56182
_cell_length_b     8.86617
_cell_length_c     8.86617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.20899
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.40520 0.32583 0.90850 1.00000
  Ho2 Ho 0.90520 0.59150 0.82583 1.00000
  Ho3 Ho 0.40520 0.67417 0.09150 1.00000
  Ho4 Ho 0.09480 0.17417 0.59150 1.00000
  Ho5 Ho 0.59480 0.90850 0.67417 1.00000
  Ho6 Ho 0.09480 0.82583 0.40850 1.00000
  Ho7 Ho 0.90520 0.40850 0.17417 1.00000
  Ho8 Ho 0.59480 0.09150 0.32583 1.00000
  Rh1 Rh 0.59506 0.78700 0.37012 1.00000
  Rh2 Rh 0.59506 0.21300 0.62988 1.00000
  Rh3 Rh 0.09506 0.87012 0.71300 1.00000
  Rh4 Rh 0.90494 0.28700 0.87012 1.00000
  Rh5 Rh 0.90494 0.71300 0.12988 1.00000
  Rh6 Rh 0.40494 0.37012 0.21300 1.00000
  Rh7 Rh 0.40494 0.62988 0.78700 1.00000
  Rh8 Rh 0.09506 0.12988 0.28700 1.00000
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