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PrHo7Mg4

Alexandria ALEX

Alex-ID: agm003668853 · Space group: C2/m (#12)

Basic Information

Formula
PrHo7Mg4
Alex-ID
agm003668853
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.25
ų
Cell a
5.7177
Å
Cell b
9.8762
Å
Cell c
7.3459
Å
α angle
80.85
°
β angle
67.10
°
γ angle
73.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo7Mg4
Pr
1.00 · 8.3%
Ho
7.00 · 58.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
0.2294
eV/atom
Corrected total energy
-40.4587
eV
Raw total energy
-40.4587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.6098
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ho2Mg Pr2HoMg3 Ho

Computed at

2022-04-20 11:00:17.217379

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: agm003668853).

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 agm003668853
data_agm003668853
_cell_length_a     5.71774
_cell_length_b     9.87620
_cell_length_c     7.34592
_cell_angle_alpha  80.84681
_cell_angle_beta   67.09665
_cell_angle_gamma  73.17372
_cell_volume       365.25059
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77999 0.88073 0.55930 1.00000
  Ho2 Ho 0.22001 0.11927 0.44070 1.00000
  Ho3 Ho 0.05645 0.61610 0.27100 1.00000
  Ho4 Ho 0.94355 0.38390 0.72900 1.00000
  Ho5 Ho 0.32838 0.60954 0.73369 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.67162 0.39046 0.26631 1.00000
  Mg1 Mg 0.56568 0.21644 0.65220 1.00000
  Mg2 Mg 0.43432 0.78356 0.34780 1.00000
  Mg3 Mg 0.68735 0.66594 0.95935 1.00000
  Mg4 Mg 0.31265 0.33406 0.04065 1.00000
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