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YHoP2

Alexandria ALEX

Alex-ID: agm005671656 · Space group: C2/c (#15)

Basic Information

Formula
YHoP2
Alex-ID
agm005671656
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
362.20
ų
Cell a
6.9297
Å
Cell b
6.9297
Å
Cell c
8.9448
Å
α angle
104.96
°
β angle
104.96
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoP2
Y
4.00 · 25.0%
Ho
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.6226
eV/atom
Corrected total energy
-113.4066
eV
Raw total energy
-113.4066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

YHo3P4 Y3HoP4

Computed at

2023-07-13 07:45:57.458738

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: agm005671656).

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 agm005671656
data_agm005671656
_cell_length_a     6.92972
_cell_length_b     6.92968
_cell_length_c     8.94476
_cell_angle_alpha  104.96385
_cell_angle_beta   104.96405
_cell_angle_gamma  109.47580
_cell_volume       362.19534
_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 0.93770 0.18770 0.87540 1.00000
  Y2 Y 0.06230 0.81230 0.12460 1.00000
  Y3 Y 0.18738 0.43738 0.37475 1.00000
  Y4 Y 0.81262 0.56262 0.62525 1.00000
  Ho1 Ho 0.31227 0.06227 0.62453 1.00000
  Ho2 Ho 0.56264 0.31264 0.12527 1.00000
  Ho3 Ho 0.68773 0.93773 0.37547 1.00000
  Ho4 Ho 0.43736 0.68736 0.87473 1.00000
  P1 P 0.68528 0.43667 0.87494 1.00000
  P2 P 0.18967 0.93828 0.87494 1.00000
  P3 P 0.31472 0.56333 0.12506 1.00000
  P4 P 0.81033 0.06172 0.12506 1.00000
  P5 P 0.93671 0.68814 0.37490 1.00000
  P6 P 0.56181 0.81324 0.62510 1.00000
  P7 P 0.06329 0.31186 0.62510 1.00000
  P8 P 0.43819 0.18676 0.37490 1.00000
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