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Pr2Ho3

Alexandria ALEX

Alex-ID: agm014696074 · Space group: Immm (#71)

Basic Information

Formula
Pr2Ho3
Alex-ID
agm014696074
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.81
ų
Cell a
9.5413
Å
Cell b
9.5413
Å
Cell c
9.5413
Å
α angle
158.19
°
β angle
149.24
°
γ angle
38.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho3
Pr
2.00 · 40.0%
Ho
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-23.1978
eV
Raw total energy
-23.1978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_34_spg139

Decomposition

Pr2Ho7 Pr

Computed at

2025-04-16 17:21:13

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: agm014696074).

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 agm014696074
data_agm014696074
_cell_length_a     9.54130
_cell_length_b     9.54130
_cell_length_c     9.54130
_cell_angle_alpha  158.18959
_cell_angle_beta   149.24299
_cell_angle_gamma  38.02313
_cell_volume       164.80588
_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 0.10052 0.60052 0.50000 1.00000
  Pr2 Pr 0.89948 0.39948 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.70180 0.20180 0.50000 1.00000
  Ho3 Ho 0.29820 0.79820 0.50000 1.00000
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