Navigation

HEAS Data Platform · Materials Science Database

PmHo4Mg7

Alexandria ALEX

Alex-ID: agm003668898 · Space group: C2/m (#12)

Basic Information

Formula
PmHo4Mg7
Alex-ID
agm003668898
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.17
ų
Cell a
5.6586
Å
Cell b
10.7298
Å
Cell c
6.4588
Å
α angle
86.95
°
β angle
64.02
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo4Mg7
Pm
1.00 · 8.3%
Ho
4.00 · 33.3%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
0.1539
eV/atom
Corrected total energy
-32.3804
eV
Raw total energy
-32.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PmMg3 HoMg

Computed at

2022-04-20 11:20:06.758263

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: agm003668898).

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 agm003668898
data_agm003668898
_cell_length_a     5.65861
_cell_length_b     10.72985
_cell_length_c     6.45876
_cell_angle_alpha  86.94692
_cell_angle_beta   64.02000
_cell_angle_gamma  74.71113
_cell_volume       339.16880
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.61226 0.22251 0.55297 1.00000
  Ho2 Ho 0.38774 0.77749 0.44703 1.00000
  Ho3 Ho 0.75007 0.67827 0.82159 1.00000
  Ho4 Ho 0.24993 0.32173 0.17841 1.00000
  Mg1 Mg 0.77856 0.92183 0.52105 1.00000
  Mg2 Mg 0.22144 0.07817 0.47895 1.00000
  Mg3 Mg 0.06549 0.67320 0.19582 1.00000
  Mg4 Mg 0.93451 0.32680 0.80418 1.00000
  Mg5 Mg 0.36633 0.51008 0.75726 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.63367 0.48992 0.24274 1.00000
Get direct link