Navigation

HEAS Data Platform · Materials Science Database

HoCuAsP

Alexandria ALEX

Alex-ID: agm018879082 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
HoCuAsP
Alex-ID
agm018879082
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
141.55
ų
Cell a
3.8159
Å
Cell b
3.8159
Å
Cell c
9.7208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuAsP
Ho
2.00 · 25.0%
Cu
2.00 · 25.0%
As
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8583
eV/atom
Corrected total energy
-44.4619
eV
Raw total energy
-44.4619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1429_spg139

Decomposition

HoCuAsP

Computed at

2024-11-30 05:27:15.141855

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: agm018879082).

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 agm018879082
data_agm018879082
_cell_length_a     3.81592
_cell_length_b     3.81592
_cell_length_c     9.72085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.54766
_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 0.00000 0.74168 1.00000
  Ho2 Ho 0.00000 0.50000 0.25832 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.84655 1.00000
  P2 P 0.50000 0.00000 0.15345 1.00000
Get direct link