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Pm6Er5Mg

Alexandria ALEX

Alex-ID: agm006114500 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Er5Mg
Alex-ID
agm006114500
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.75
ų
Cell a
6.1749
Å
Cell b
7.9449
Å
Cell c
7.9449
Å
α angle
84.80
°
β angle
97.69
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Er5Mg
Mg
1.00 · 8.3%
Er
5.00 · 41.7%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-52.6566
eV
Raw total energy
-52.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2107
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

PmEr2 Pm PmMg

Computed at

2023-09-01 02:48:19.342325

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: agm006114500).

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 agm006114500
data_agm006114500
_cell_length_a     6.17493
_cell_length_b     7.94491
_cell_length_c     7.94491
_cell_angle_alpha  84.80477
_cell_angle_beta   97.68664
_cell_angle_gamma  97.68663
_cell_volume       381.74949
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.83404 0.16596 1.00000
  Er2 Er 1.00000 0.66614 0.33386 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.00000 0.33386 0.66614 1.00000
  Er5 Er 0.50000 0.16596 0.83404 1.00000
  Pm1 Pm 0.74645 0.91906 0.58585 1.00000
  Pm2 Pm 0.25355 0.41415 0.08094 1.00000
  Pm3 Pm 0.24882 0.74826 0.74826 1.00000
  Pm4 Pm 0.75118 0.25174 0.25174 1.00000
  Pm5 Pm 0.74645 0.58585 0.91906 1.00000
  Pm6 Pm 0.25355 0.08094 0.41415 1.00000
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