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Pr2Ho5Mg

Alexandria ALEX

Alex-ID: agm003471978 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Ho5Mg
Alex-ID
agm003471978
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.40
ų
Cell a
7.0252
Å
Cell b
7.0255
Å
Cell c
7.1008
Å
α angle
119.65
°
β angle
119.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho5Mg
Pr
2.00 · 25.0%
Ho
5.00 · 62.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-33.8924
eV
Raw total energy
-33.8924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

PrHo8 Pr2Ho7 PrMg

Computed at

2022-03-24 06:24:47.130645

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: agm003471978).

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 agm003471978
data_agm003471978
_cell_length_a     7.02517
_cell_length_b     7.02547
_cell_length_c     7.10076
_cell_angle_alpha  119.65309
_cell_angle_beta   119.64879
_cell_angle_gamma  90.00196
_cell_volume       250.39973
_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 0.22205 0.72204 0.44410 1.00000
  Pr2 Pr 0.72216 0.22216 0.44429 1.00000
  Ho1 Ho 0.72212 0.22206 0.94421 1.00000
  Ho2 Ho 0.22212 0.22208 0.94424 1.00000
  Ho3 Ho 0.72212 0.72217 0.94422 1.00000
  Ho4 Ho 0.22211 0.72218 0.94424 1.00000
  Ho5 Ho 0.72204 0.72204 0.44406 1.00000
  Mg1 Mg 0.22228 0.22227 0.44465 1.00000
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