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PrHo6Mg

Alexandria ALEX

Alex-ID: agm005809038 · Space group: C2/m (#12)

Basic Information

Formula
PrHo6Mg
Alex-ID
agm005809038
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.22
ų
Cell a
5.2898
Å
Cell b
6.3893
Å
Cell c
8.7675
Å
α angle
67.94
°
β angle
72.44
°
γ angle
65.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo6Mg
Pr
1.00 · 12.5%
Ho
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-33.5320
eV
Raw total energy
-33.5320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_263_spg12

Decomposition

Ho PrMg

Computed at

2023-07-24 23:37:34.046027

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: agm005809038).

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 agm005809038
data_agm005809038
_cell_length_a     5.28981
_cell_length_b     6.38932
_cell_length_c     8.76749
_cell_angle_alpha  67.94299
_cell_angle_beta   72.44172
_cell_angle_gamma  65.54616
_cell_volume       246.21855
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.25056 0.85533 0.64357 1.00000
  Ho2 Ho 0.51100 0.20437 0.77363 1.00000
  Ho3 Ho 0.22580 0.43439 0.11401 1.00000
  Ho4 Ho 0.48900 0.79563 0.22636 1.00000
  Ho5 Ho 0.74944 0.14467 0.35643 1.00000
  Ho6 Ho 0.77420 0.56561 0.88599 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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