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Pm6Ho3Er2Mg

Alexandria ALEX

Alex-ID: agm004651981 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ho3Er2Mg
Alex-ID
agm004651981
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.08
ų
Cell a
6.1964
Å
Cell b
6.1964
Å
Cell c
11.7078
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ho3Er2Mg
Pm
6.00 · 50.0%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-52.6772
eV
Raw total energy
-52.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3Ho5 PmEr2 PmMg Pm

Computed at

2022-06-27 21:44:29.799373

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: agm004651981).

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 agm004651981
data_agm004651981
_cell_length_a     6.19644
_cell_length_b     6.19644
_cell_length_c     11.70782
_cell_angle_alpha  95.07375
_cell_angle_beta   95.07375
_cell_angle_gamma  120.02225
_cell_volume       383.07772
_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 0.91779 0.58489 0.75186 1.00000
  Pm2 Pm 0.74929 0.74929 0.24923 1.00000
  Pm3 Pm 0.08221 0.41511 0.24814 1.00000
  Pm4 Pm 0.58489 0.91779 0.75186 1.00000
  Pm5 Pm 0.25071 0.25071 0.75077 1.00000
  Pm6 Pm 0.41511 0.08221 0.24814 1.00000
  Ho1 Ho 0.16647 0.83353 0.50000 1.00000
  Ho2 Ho 0.83353 0.16647 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33348 0.66652 0.00000 1.00000
  Er2 Er 0.66652 0.33348 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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