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Pr4HoH10

Alexandria ALEX

Alex-ID: agm006514232 · Space group: R-3m (#166)

Basic Information

Formula
Pr4HoH10
Alex-ID
agm006514232
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.54
ų
Cell a
15.8740
Å
Cell b
15.8740
Å
Cell c
15.8740
Å
α angle
13.99
°
β angle
13.99
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4HoH10
Pr
4.00 · 26.7%
Ho
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.7066
eV/atom
Corrected total energy
-66.7099
eV
Raw total energy
-66.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_123_spg12

Decomposition

HoH2 PrH2

Computed at

2024-04-13 10:30:10

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: agm006514232).

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 agm006514232
data_agm006514232
_cell_length_a     15.87402
_cell_length_b     15.87402
_cell_length_c     15.87402
_cell_angle_alpha  13.99274
_cell_angle_beta   13.99274
_cell_angle_gamma  13.99274
_cell_volume       203.54146
_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
  Pr1 Pr 0.39815 0.39815 0.39815 1.00000
  Pr2 Pr 0.79942 0.79942 0.79942 1.00000
  Pr3 Pr 0.20058 0.20058 0.20058 1.00000
  Pr4 Pr 0.60185 0.60185 0.60185 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95302 0.95302 0.95302 1.00000
  H2 H 0.14991 0.14991 0.14991 1.00000
  H3 H 0.55123 0.55123 0.55123 1.00000
  H4 H 0.34689 0.34689 0.34689 1.00000
  H5 H 0.74862 0.74862 0.74862 1.00000
  H6 H 0.65311 0.65311 0.65311 1.00000
  H7 H 0.85009 0.85009 0.85009 1.00000
  H8 H 0.25138 0.25138 0.25138 1.00000
  H9 H 0.04698 0.04698 0.04698 1.00000
  H10 H 0.44877 0.44877 0.44877 1.00000
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