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YHo3P4

Alexandria ALEX

Alex-ID: agm058819842 · Space group: P2/c (#13)

Basic Information

Formula
YHo3P4
Alex-ID
agm058819842
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
360.32
ų
Cell a
7.9929
Å
Cell b
6.9156
Å
Cell c
6.9156
Å
α angle
70.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3P4
Y
2.00 · 12.5%
Ho
6.00 · 37.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.6191
eV/atom
Corrected total energy
-109.5811
eV
Raw total energy
-109.5811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
1.4723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

YHo3P4

Computed at

2024-11-08 16:46:22.841563

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: agm058819842).

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 agm058819842
data_agm058819842
_cell_length_a     7.99285
_cell_length_b     6.91563
_cell_length_c     6.91557
_cell_angle_alpha  70.49064
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.31565
_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
  Y1 Y 0.87477 0.50000 0.25000 1.00000
  Y2 Y 0.12523 0.50000 0.75000 1.00000
  Ho1 Ho 0.37502 0.50000 0.25000 1.00000
  Ho2 Ho 0.62498 0.50000 0.75000 1.00000
  Ho3 Ho 0.62494 0.00000 0.25000 1.00000
  Ho4 Ho 0.12526 0.00000 0.25000 1.00000
  Ho5 Ho 0.37506 0.00000 0.75000 1.00000
  Ho6 Ho 0.87474 0.00000 0.75000 1.00000
  P1 P 0.62417 0.24951 0.50067 1.00000
  P2 P 0.87443 0.24864 0.99994 1.00000
  P3 P 0.37583 0.24951 0.00067 1.00000
  P4 P 0.12557 0.24864 0.49994 1.00000
  P5 P 0.87443 0.75136 0.50006 1.00000
  P6 P 0.62417 0.75049 0.99933 1.00000
  P7 P 0.12557 0.75136 0.00006 1.00000
  P8 P 0.37583 0.75049 0.49933 1.00000
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