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Ho3P5Rh6

Alexandria ALEX

Alex-ID: agm017100731 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ho3P5Rh6
Alex-ID
agm017100731
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
452.04
ų
Cell a
3.8242
Å
Cell b
9.6484
Å
Cell c
12.2513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3P5Rh6
Ho
6.00 · 21.4%
P
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-1.1108
eV/atom
Corrected total energy
-200.8899
eV
Raw total energy
-200.8899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
13.0702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

P2Rh HoP Ho10P19Rh28

Computed at

2024-12-11 21:54:46

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: agm017100731).

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 agm017100731
data_agm017100731
_cell_length_a     3.82421
_cell_length_b     9.64838
_cell_length_c     12.25134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.04311
_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 0.50000 0.25668 0.84435 1.00000
  Ho2 Ho 0.00000 0.74332 0.34435 1.00000
  Ho3 Ho 0.00000 0.74332 0.65565 1.00000
  Ho4 Ho 0.50000 0.23018 0.50000 1.00000
  Ho5 Ho 0.00000 0.76982 0.00000 1.00000
  Ho6 Ho 0.50000 0.25668 0.15565 1.00000
  P1 P 0.50000 0.96472 0.61888 1.00000
  P2 P 0.50000 0.65903 0.82786 1.00000
  P3 P 0.50000 0.62870 0.50000 1.00000
  P4 P 0.00000 0.03528 0.88112 1.00000
  P5 P 0.00000 0.37130 0.00000 1.00000
  P6 P 0.50000 0.96472 0.38112 1.00000
  P7 P 0.00000 0.03528 0.11888 1.00000
  P8 P 0.50000 0.65903 0.17214 1.00000
  P9 P 0.00000 0.34097 0.67214 1.00000
  P10 P 0.00000 0.34097 0.32786 1.00000
  Rh1 Rh 0.50000 0.48296 0.66753 1.00000
  Rh2 Rh 0.00000 0.51704 0.83247 1.00000
  Rh3 Rh 0.00000 0.10043 0.69749 1.00000
  Rh4 Rh 0.00000 0.98043 0.50000 1.00000
  Rh5 Rh 0.50000 0.01957 0.00000 1.00000
  Rh6 Rh 0.50000 0.89957 0.80251 1.00000
  Rh7 Rh 0.50000 0.89957 0.19749 1.00000
  Rh8 Rh 0.00000 0.48041 0.50000 1.00000
  Rh9 Rh 0.50000 0.48296 0.33247 1.00000
  Rh10 Rh 0.00000 0.10043 0.30251 1.00000
  Rh11 Rh 0.50000 0.51959 0.00000 1.00000
  Rh12 Rh 0.00000 0.51704 0.16753 1.00000
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