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Pr2Ho3Mg

Alexandria ALEX

Alex-ID: agm034172417 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr2Ho3Mg
Alex-ID
agm034172417
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.68
ų
Cell a
3.6360
Å
Cell b
3.6360
Å
Cell c
14.2721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho3Mg
Pr
2.00 · 33.3%
Ho
3.00 · 50.0%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-24.9666
eV
Raw total energy
-24.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7127
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pr2Ho7 Pr PrMg

Computed at

2025-04-13 16:42:46

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: agm034172417).

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 agm034172417
data_agm034172417
_cell_length_a     3.63599
_cell_length_b     3.63599
_cell_length_c     14.27208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.68311
_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 0.50000 0.50000 0.82125 1.00000
  Pr2 Pr 0.50000 0.50000 0.17875 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.64621 1.00000
  Ho3 Ho 0.00000 0.00000 0.35379 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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