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Pr3HoMg3

Alexandria ALEX

Alex-ID: agm005993290 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3HoMg3
Alex-ID
agm005993290
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
443.63
ų
Cell a
7.8785
Å
Cell b
7.8785
Å
Cell c
7.1557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoMg3
Pr
6.00 · 42.9%
Ho
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-46.4860
eV
Raw total energy
-46.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.4702
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ho PrMg

Computed at

2023-08-07 20:39:19.430171

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: agm005993290).

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 agm005993290
data_agm005993290
_cell_length_a     7.87852
_cell_length_b     7.87852
_cell_length_c     7.15567
_cell_angle_alpha  89.99911
_cell_angle_beta   89.99910
_cell_angle_gamma  92.79252
_cell_volume       443.63280
_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 1.00000 1.00000 0.75337 1.00000
  Pr2 Pr 0.50000 0.00000 0.25421 1.00000
  Pr3 Pr 0.00000 0.50000 0.25421 1.00000
  Pr4 Pr 0.50000 1.00000 0.74579 1.00000
  Pr5 Pr 1.00000 0.50000 0.74579 1.00000
  Pr6 Pr 0.00000 0.00000 0.24663 1.00000
  Ho1 Ho 0.31247 0.31247 1.00000 1.00000
  Ho2 Ho 0.68753 0.68753 0.00000 1.00000
  Mg1 Mg 0.28052 0.28052 0.50000 1.00000
  Mg2 Mg 0.32166 0.67834 0.50000 1.00000
  Mg3 Mg 0.67834 0.32166 0.50000 1.00000
  Mg4 Mg 0.25868 0.74132 0.00000 1.00000
  Mg5 Mg 0.74132 0.25868 1.00000 1.00000
  Mg6 Mg 0.71948 0.71948 0.50000 1.00000
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