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HoPa2As3

Alexandria ALEX

Alex-ID: agm037337776 · Space group: Immm (#71)

Basic Information

Formula
HoPa2As3
Alex-ID
agm037337776
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.26
ų
Cell a
7.0988
Å
Cell b
7.0988
Å
Cell c
7.0988
Å
α angle
146.62
°
β angle
131.87
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPa2As3
Ho
1.00 · 16.7%
Pa
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.1992
eV/atom
Corrected total energy
-44.7198
eV
Raw total energy
-44.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
7.5583
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ho5PaAs6 PaAs

Computed at

2025-04-13 12:47:17

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: agm037337776).

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 agm037337776
data_agm037337776
_cell_length_a     7.09879
_cell_length_b     7.09879
_cell_length_c     7.09879
_cell_angle_alpha  146.61587
_cell_angle_beta   131.87056
_cell_angle_gamma  59.83775
_cell_volume       145.25720
_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 0.00000 1.00000
  Pa1 Pa 0.33396 0.33396 0.00000 1.00000
  Pa2 Pa 0.66604 0.66604 0.00000 1.00000
  As1 As 0.83358 0.33358 0.50000 1.00000
  As2 As 0.16642 0.66642 0.50000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
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