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Ho2Er3PaP6

Alexandria ALEX

Alex-ID: agm032107213 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er3PaP6
Alex-ID
agm032107213
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.28
ų
Cell a
8.8685
Å
Cell b
8.8685
Å
Cell c
7.9388
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3PaP6
Ho
2.00 · 16.7%
Er
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.5729
eV/atom
Corrected total energy
-83.6785
eV
Raw total energy
-83.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
3.9287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho3Er2PaP6 Er5PaP6

Computed at

2024-12-07 21:40:18

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: agm032107213).

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 agm032107213
data_agm032107213
_cell_length_a     8.86851
_cell_length_b     8.86851
_cell_length_c     7.93883
_cell_angle_alpha  77.00940
_cell_angle_beta   102.99060
_cell_angle_gamma  154.11057
_cell_volume       265.28096
_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 0.83185 0.16815 0.16980 1.00000
  Ho2 Ho 0.16815 0.83185 0.83020 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83158 0.16842 0.66221 1.00000
  Er3 Er 0.16842 0.83158 0.33779 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33564 0.66436 0.91756 1.00000
  P2 P 0.66634 0.33366 0.58264 1.00000
  P3 P 0.66436 0.33564 0.08244 1.00000
  P4 P 0.99965 0.00035 0.75232 1.00000
  P5 P 0.00035 0.99965 0.24768 1.00000
  P6 P 0.33366 0.66634 0.41736 1.00000
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