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Pm6Er12Mg

Alexandria ALEX

Alex-ID: agm006124396 · Space group: R-3m (#166)

Basic Information

Formula
Pm6Er12Mg
Alex-ID
agm006124396
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
624.41
ų
Cell a
8.6291
Å
Cell b
8.6291
Å
Cell c
8.6291
Å
α angle
97.50
°
β angle
97.50
°
γ angle
97.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Er12Mg
Pm
6.00 · 31.6%
Er
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.1337
eV/atom
Corrected total energy
-82.3123
eV
Raw total energy
-82.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
29.9664
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

PmEr2 Pm2Er7 PmMg

Computed at

2023-08-26 00:45:58.317177

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: agm006124396).

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 agm006124396
data_agm006124396
_cell_length_a     8.62909
_cell_length_b     8.62909
_cell_length_c     8.62909
_cell_angle_alpha  97.50343
_cell_angle_beta   97.50344
_cell_angle_gamma  97.50343
_cell_volume       624.41162
_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 0.13485 0.13545 0.40908 1.00000
  Pm2 Pm 0.86455 0.59092 0.86515 1.00000
  Pm3 Pm 0.59092 0.86515 0.86455 1.00000
  Pm4 Pm 0.86515 0.86455 0.59092 1.00000
  Pm5 Pm 0.13545 0.40908 0.13485 1.00000
  Pm6 Pm 0.40908 0.13485 0.13545 1.00000
  Er1 Er 0.59406 0.16537 0.59389 1.00000
  Er2 Er 0.16537 0.59389 0.59406 1.00000
  Er3 Er 0.59389 0.59406 0.16537 1.00000
  Er4 Er 0.40594 0.83463 0.40611 1.00000
  Er5 Er 0.83463 0.40611 0.40594 1.00000
  Er6 Er 0.40611 0.40594 0.83463 1.00000
  Er7 Er 0.26152 0.00022 0.73840 1.00000
  Er8 Er 0.26160 0.73848 0.99978 1.00000
  Er9 Er 0.99978 0.26160 0.73848 1.00000
  Er10 Er 0.73848 0.99978 0.26160 1.00000
  Er11 Er 0.73840 0.26152 0.00022 1.00000
  Er12 Er 0.00022 0.73840 0.26152 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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