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Pm2Ho2Mg5

Alexandria ALEX

Alex-ID: agm009829338 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Ho2Mg5
Alex-ID
agm009829338
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.19
ų
Cell a
6.5175
Å
Cell b
6.5175
Å
Cell c
11.1532
Å
α angle
73.59
°
β angle
73.59
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho2Mg5
Pm
2.00 · 22.2%
Ho
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-26.8037
eV
Raw total energy
-26.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
9.7120
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_1172_spg12

Decomposition

PmHoMg2 PmMg3 Ho2Mg

Computed at

2024-05-04 12:31:51.327943

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: agm009829338).

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 agm009829338
data_agm009829338
_cell_length_a     6.51753
_cell_length_b     6.51753
_cell_length_c     11.15325
_cell_angle_alpha  73.58668
_cell_angle_beta   73.58668
_cell_angle_gamma  33.24721
_cell_volume       248.19495
_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 0.99453 0.99453 0.17189 1.00000
  Pm2 Pm 0.00547 0.00547 0.82811 1.00000
  Ho1 Ho 0.68023 0.68023 0.27782 1.00000
  Ho2 Ho 0.31977 0.31977 0.72218 1.00000
  Mg1 Mg 0.66156 0.66156 0.59260 1.00000
  Mg2 Mg 0.33844 0.33844 0.40740 1.00000
  Mg3 Mg 0.32549 0.32549 0.04336 1.00000
  Mg4 Mg 0.67451 0.67451 0.95664 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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