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Ho2GaP

Alexandria ALEX

Alex-ID: agm005757974 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2GaP
Alex-ID
agm005757974
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.02
ų
Cell a
4.0732
Å
Cell b
4.0108
Å
Cell c
11.5015
Å
α angle
100.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2GaP
Ho
4.00 · 50.0%
Ga
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.1111
eV/atom
Corrected total energy
-44.0816
eV
Raw total energy
-44.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
4.2365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

HoGa HoP

Computed at

2023-07-13 07:46:52.217612

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: agm005757974).

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 agm005757974
data_agm005757974
_cell_length_a     4.07317
_cell_length_b     4.01084
_cell_length_c     11.50155
_cell_angle_alpha  100.04148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.02081
_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 0.75000 0.68868 0.37736 1.00000
  Ho2 Ho 0.25000 0.31132 0.62264 1.00000
  Ho3 Ho 0.75000 0.92993 0.85985 1.00000
  Ho4 Ho 0.25000 0.07007 0.14015 1.00000
  Ga1 Ga 0.25000 0.46312 0.92624 1.00000
  Ga2 Ga 0.75000 0.53688 0.07376 1.00000
  P1 P 0.25000 0.18925 0.37849 1.00000
  P2 P 0.75000 0.81075 0.62151 1.00000
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