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Pm(HoMg2)3

Alexandria ALEX

Alex-ID: agm006088078 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm(HoMg2)3
Alex-ID
agm006088078
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
530.60
ų
Cell a
5.2847
Å
Cell b
9.2598
Å
Cell c
11.2788
Å
α angle
105.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(HoMg2)3
Pm
2.00 · 10.0%
Ho
6.00 · 30.0%
Mg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-57.4221
eV
Raw total energy
-57.4221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
19.4516
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

PmMg3 HoMg

Computed at

2023-10-11 18:30:33

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: agm006088078).

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 agm006088078
data_agm006088078
_cell_length_a     5.28467
_cell_length_b     9.25984
_cell_length_c     11.27879
_cell_angle_alpha  105.98134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.59847
_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 0.25000 0.94635 0.60447 1.00000
  Pm2 Pm 0.75000 0.05365 0.39553 1.00000
  Ho1 Ho 0.25000 0.54366 0.39624 1.00000
  Ho2 Ho 0.75000 0.45634 0.60376 1.00000
  Ho3 Ho 0.25000 0.35163 0.79805 1.00000
  Ho4 Ho 0.75000 0.64837 0.20195 1.00000
  Ho5 Ho 0.25000 0.74970 0.00272 1.00000
  Ho6 Ho 0.75000 0.25030 0.99728 1.00000
  Mg1 Mg 0.25000 0.44351 0.10049 1.00000
  Mg2 Mg 0.75000 0.55649 0.89951 1.00000
  Mg3 Mg 0.25000 0.14730 0.19594 1.00000
  Mg4 Mg 0.75000 0.85270 0.80406 1.00000
  Mg5 Mg 0.25000 0.65507 0.70623 1.00000
  Mg6 Mg 0.75000 0.34493 0.29377 1.00000
  Mg7 Mg 0.25000 0.24904 0.49411 1.00000
  Mg8 Mg 0.75000 0.75096 0.50589 1.00000
  Mg9 Mg 0.25000 0.85308 0.29763 1.00000
  Mg10 Mg 0.75000 0.14692 0.70237 1.00000
  Mg11 Mg 0.25000 0.04936 0.90441 1.00000
  Mg12 Mg 0.75000 0.95064 0.09559 1.00000
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