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Ho4AsP3

Alexandria ALEX

Alex-ID: agm014492880 · Space group: R-3m (#166)

Basic Information

Formula
Ho4AsP3
Alex-ID
agm014492880
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.07
ų
Cell a
13.2868
Å
Cell b
13.2868
Å
Cell c
13.2868
Å
α angle
17.40
°
β angle
17.40
°
γ angle
17.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4AsP3
Ho
4.00 · 50.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5858
eV/atom
Corrected total energy
-51.8798
eV
Raw total energy
-51.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2775
eV
DOS at Fermi level
0.7237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

HoAs HoP

Computed at

2025-02-06 08:27:43

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: agm014492880).

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 agm014492880
data_agm014492880
_cell_length_a     13.28681
_cell_length_b     13.28681
_cell_length_c     13.28681
_cell_angle_alpha  17.40088
_cell_angle_beta   17.40088
_cell_angle_gamma  17.40088
_cell_volume       183.07157
_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 0.37686 0.37686 0.37686 1.00000
  Ho2 Ho 0.12562 0.12562 0.12562 1.00000
  Ho3 Ho 0.62314 0.62314 0.62314 1.00000
  Ho4 Ho 0.87438 0.87438 0.87438 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.24908 0.24908 0.24908 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.75092 0.75092 0.75092 1.00000
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