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Ba2Ho2Rh3

Alexandria ALEX

Alex-ID: agm011767643 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Ho2Rh3
Alex-ID
agm011767643
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.99
ų
Cell a
13.3653
Å
Cell b
13.3653
Å
Cell c
13.3653
Å
α angle
163.61
°
β angle
163.61
°
γ angle
23.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ho2Rh3
Ba
2.00 · 28.6%
Ho
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-37.7671
eV
Raw total energy
-37.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Ba6Rh HoRh2 HoRh

Computed at

2024-07-13 07:04:03.175268

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: agm011767643).

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 agm011767643
data_agm011767643
_cell_length_a     13.36526
_cell_length_b     13.36526
_cell_length_c     13.36526
_cell_angle_alpha  163.61266
_cell_angle_beta   163.61266
_cell_angle_gamma  23.25559
_cell_volume       189.99217
_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
  Ba1 Ba 0.42858 0.42858 0.00000 1.00000
  Ba2 Ba 0.57142 0.57142 0.00000 1.00000
  Ho1 Ho 0.29079 0.29079 0.00000 1.00000
  Ho2 Ho 0.70921 0.70921 0.00000 1.00000
  Rh1 Rh 0.17937 0.17937 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.82063 0.82063 0.00000 1.00000
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