Navigation

HEAS Data Platform · Materials Science Database

PmHo5Mg6

Alexandria ALEX

Alex-ID: agm006114536 · Space group: Cmmm (#65)

Basic Information

Formula
PmHo5Mg6
Alex-ID
agm006114536
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.48
ų
Cell a
5.3638
Å
Cell b
7.5588
Å
Cell c
8.4848
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo5Mg6
Mg
6.00 · 50.0%
Ho
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-38.1489
eV
Raw total energy
-38.1489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.1679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Ho3Mg2 PmMg3 Ho2Mg

Computed at

2023-09-17 15:39:33.387177

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: agm006114536).

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 agm006114536
data_agm006114536
_cell_length_a     5.36383
_cell_length_b     7.55875
_cell_length_c     8.48482
_cell_angle_alpha  89.99971
_cell_angle_beta   71.63067
_cell_angle_gamma  89.99968
_cell_volume       326.47850
_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
  Mg1 Mg 0.83268 0.74801 0.33601 1.00000
  Mg2 Mg 0.83267 0.25199 0.33602 1.00000
  Mg3 Mg 0.50001 0.25213 0.00001 1.00000
  Mg4 Mg 0.49999 0.74787 0.99999 1.00000
  Mg5 Mg 0.16733 0.74801 0.66398 1.00000
  Mg6 Mg 0.16732 0.25199 0.66399 1.00000
  Ho1 Ho 0.66507 0.50000 0.66885 1.00000
  Ho2 Ho 0.33252 0.00000 0.33593 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66748 1.00000 0.66407 1.00000
  Ho5 Ho 0.33493 0.50000 0.33115 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Get direct link