Navigation

HEAS Data Platform · Materials Science Database

HoPa2Rh5

Alexandria ALEX

Alex-ID: agm005977611 · Space group: Pbam (#55)

Basic Information

Formula
HoPa2Rh5
Alex-ID
agm005977611
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
297.40
ų
Cell a
4.3338
Å
Cell b
5.8961
Å
Cell c
11.6388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPa2Rh5
Ho
2.00 · 12.5%
Pa
4.00 · 25.0%
Rh
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.8223
eV/atom
Corrected total energy
-133.8224
eV
Raw total energy
-133.8224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
9.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

HoPaRh2 PaRh3

Computed at

2023-09-04 01:16:52

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: agm005977611).

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 agm005977611
data_agm005977611
_cell_length_a     4.33383
_cell_length_b     5.89608
_cell_length_c     11.63878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.40119
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.34350 0.35304 1.00000
  Pa2 Pa 0.50000 0.65650 0.64696 1.00000
  Pa3 Pa 0.50000 0.15650 0.85304 1.00000
  Pa4 Pa 0.50000 0.84350 0.14696 1.00000
  Rh1 Rh 0.50000 0.30151 0.11541 1.00000
  Rh2 Rh 0.50000 0.69849 0.88459 1.00000
  Rh3 Rh 0.50000 0.80151 0.38459 1.00000
  Rh4 Rh 0.50000 0.19849 0.61541 1.00000
  Rh5 Rh 0.00000 0.91050 0.75101 1.00000
  Rh6 Rh 0.00000 0.08950 0.24899 1.00000
  Rh7 Rh 0.00000 0.41050 0.74899 1.00000
  Rh8 Rh 0.00000 0.58950 0.25101 1.00000
  Rh9 Rh 0.00000 0.50000 0.50000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link