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HoErP2

Alexandria ALEX

Alex-ID: agm005676102 · Space group: C2/c (#15)

Basic Information

Formula
HoErP2
Alex-ID
agm005676102
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
355.90
ų
Cell a
6.8894
Å
Cell b
6.8894
Å
Cell c
8.8925
Å
α angle
104.96
°
β angle
104.96
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErP2
Ho
4.00 · 25.0%
Er
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.6145
eV/atom
Corrected total energy
-105.6765
eV
Raw total energy
-105.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.0418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Ho3ErP4 HoEr3P4

Computed at

2023-07-13 07:38:24.983043

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: agm005676102).

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 agm005676102
data_agm005676102
_cell_length_a     6.88937
_cell_length_b     6.88943
_cell_length_c     8.89246
_cell_angle_alpha  104.96347
_cell_angle_beta   104.96318
_cell_angle_gamma  109.47875
_cell_volume       355.89508
_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 0.31260 0.06260 0.62520 1.00000
  Ho2 Ho 0.56234 0.31234 0.12468 1.00000
  Ho3 Ho 0.68740 0.93740 0.37480 1.00000
  Ho4 Ho 0.43766 0.68766 0.87532 1.00000
  Er1 Er 0.93740 0.18740 0.87481 1.00000
  Er2 Er 0.06260 0.81260 0.12519 1.00000
  Er3 Er 0.18766 0.43766 0.37532 1.00000
  Er4 Er 0.81234 0.56234 0.62468 1.00000
  P1 P 0.68888 0.43799 0.87495 1.00000
  P2 P 0.18607 0.93696 0.87495 1.00000
  P3 P 0.31112 0.56201 0.12505 1.00000
  P4 P 0.81393 0.06304 0.12505 1.00000
  P5 P 0.93788 0.68704 0.37493 1.00000
  P6 P 0.56295 0.81211 0.62507 1.00000
  P7 P 0.06212 0.31296 0.62507 1.00000
  P8 P 0.43705 0.18789 0.37493 1.00000
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