Navigation

HEAS Data Platform · Materials Science Database

Pm6Ho2Mg

Alexandria ALEX

Alex-ID: agm005656613 · Space group: C2/c (#15)

Basic Information

Formula
Pm6Ho2Mg
Alex-ID
agm005656613
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
588.98
ų
Cell a
8.6472
Å
Cell b
8.6472
Å
Cell c
8.8494
Å
α angle
86.68
°
β angle
86.68
°
γ angle
63.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ho2Mg
Pm
12.00 · 66.7%
Ho
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
0.1338
eV/atom
Corrected total energy
-76.1014
eV
Raw total energy
-76.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
21.6314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1749_spg15

Decomposition

Pm3Ho5 Pm PmMg

Computed at

2023-07-14 12:43:25.814894

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: agm005656613).

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 agm005656613
data_agm005656613
_cell_length_a     8.64717
_cell_length_b     8.64717
_cell_length_c     8.84944
_cell_angle_alpha  86.67682
_cell_angle_beta   86.67682
_cell_angle_gamma  63.14649
_cell_volume       588.98047
_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
  Pm1 Pm 0.33354 0.46040 0.35120 1.00000
  Pm2 Pm 0.53960 0.66646 0.14880 1.00000
  Pm3 Pm 0.66646 0.53960 0.64880 1.00000
  Pm4 Pm 0.46040 0.33354 0.85120 1.00000
  Pm5 Pm 0.10560 0.61098 0.01089 1.00000
  Pm6 Pm 0.38902 0.89440 0.48911 1.00000
  Pm7 Pm 0.89440 0.38902 0.98911 1.00000
  Pm8 Pm 0.61098 0.10560 0.51089 1.00000
  Pm9 Pm 0.28457 0.89793 0.87512 1.00000
  Pm10 Pm 0.10207 0.71543 0.62488 1.00000
  Pm11 Pm 0.71543 0.10207 0.12488 1.00000
  Pm12 Pm 0.89793 0.28457 0.37512 1.00000
  Ho1 Ho 0.14226 0.30054 0.65976 1.00000
  Ho2 Ho 0.69946 0.85774 0.84024 1.00000
  Ho3 Ho 0.85774 0.69946 0.34024 1.00000
  Ho4 Ho 0.30054 0.14226 0.15976 1.00000
  Mg1 Mg 0.89081 0.10919 0.75000 1.00000
  Mg2 Mg 0.10919 0.89081 0.25000 1.00000
Get direct link