Navigation

HEAS Data Platform · Materials Science Database

Pr2Ho6Mg

Alexandria ALEX

Alex-ID: agm005681734 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho6Mg
Alex-ID
agm005681734
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.41
ų
Cell a
3.5653
Å
Cell b
7.8250
Å
Cell c
10.7047
Å
α angle
103.42
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho6Mg
Pr
2.00 · 22.2%
Ho
6.00 · 66.7%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-38.4636
eV
Raw total energy
-38.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
11.7479
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1380_spg12

Decomposition

PrHo8 Pr2Ho7 PrMg

Computed at

2023-07-12 21:27:59.531988

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: agm005681734).

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 agm005681734
data_agm005681734
_cell_length_a     3.56531
_cell_length_b     7.82504
_cell_length_c     10.70471
_cell_angle_alpha  103.42464
_cell_angle_beta   90.00000
_cell_angle_gamma  103.16843
_cell_volume       282.40700
_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 0.66469 0.32938 0.21674 1.00000
  Pr2 Pr 0.33531 0.67062 0.78326 1.00000
  Ho1 Ho 0.33551 0.67102 0.11032 1.00000
  Ho2 Ho 0.66449 0.32898 0.88968 1.00000
  Ho3 Ho 0.66587 0.33175 0.55627 1.00000
  Ho4 Ho 0.99993 0.99987 0.33945 1.00000
  Ho5 Ho 0.00007 0.00013 0.66055 1.00000
  Ho6 Ho 0.33413 0.66825 0.44373 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link