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Ho4P3Se

Alexandria ALEX

Alex-ID: agm057326344 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ho4P3Se
Alex-ID
agm057326344
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
366.19
ų
Cell a
3.9977
Å
Cell b
3.9977
Å
Cell c
26.4577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4P3Se
Ho
8.00 · 50.0%
P
6.00 · 37.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.7069
eV/atom
Corrected total energy
-103.3791
eV
Raw total energy
-103.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.0814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_11_spg194

Decomposition

Ho4P3Se

Computed at

2025-01-03 07:44:22

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: agm057326344).

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 agm057326344
data_agm057326344
_cell_length_a     3.99774
_cell_length_b     3.99774
_cell_length_c     26.45766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       366.19337
_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 0.66667 0.33333 0.94069 1.00000
  Ho2 Ho 0.33333 0.66667 0.05931 1.00000
  Ho3 Ho 0.33333 0.66667 0.44069 1.00000
  Ho4 Ho 0.66667 0.33333 0.55931 1.00000
  Ho5 Ho 0.00000 0.00000 0.82193 1.00000
  Ho6 Ho 0.00000 0.00000 0.17807 1.00000
  Ho7 Ho 0.00000 0.00000 0.32193 1.00000
  Ho8 Ho 0.00000 0.00000 0.67807 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.33333 0.66667 0.87726 1.00000
  P4 P 0.66667 0.33333 0.12274 1.00000
  P5 P 0.66667 0.33333 0.37726 1.00000
  P6 P 0.33333 0.66667 0.62274 1.00000
  Se1 Se 0.66667 0.33333 0.75000 1.00000
  Se2 Se 0.33333 0.66667 0.25000 1.00000
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