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Pm2ErMg9

Alexandria ALEX

Alex-ID: agm003540293 · Space group: R-3m (#166)

Basic Information

Formula
Pm2ErMg9
Alex-ID
agm003540293
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.33
ų
Cell a
6.0636
Å
Cell b
6.0636
Å
Cell c
10.3855
Å
α angle
73.03
°
β angle
73.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErMg9
Pm
2.00 · 16.7%
Er
1.00 · 8.3%
Mg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.0335
eV/atom
Corrected total energy
-28.8171
eV
Raw total energy
-28.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6145
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ErMg3 PmMg3

Computed at

2022-03-18 23:08:18.220705

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: agm003540293).

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 agm003540293
data_agm003540293
_cell_length_a     6.06357
_cell_length_b     6.06357
_cell_length_c     10.38553
_cell_angle_alpha  73.02681
_cell_angle_beta   73.02681
_cell_angle_gamma  60.00000
_cell_volume       311.33288
_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 0.85853 0.85853 0.42440 1.00000
  Pm2 Pm 0.14147 0.14147 0.57560 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66604 0.66604 0.00189 1.00000
  Mg2 Mg 0.33396 0.33396 0.99811 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.41487 0.41487 0.24950 1.00000
  Mg5 Mg 0.92077 0.41487 0.24950 1.00000
  Mg6 Mg 0.41487 0.92077 0.24950 1.00000
  Mg7 Mg 0.58513 0.58513 0.75050 1.00000
  Mg8 Mg 0.58513 0.07923 0.75050 1.00000
  Mg9 Mg 0.07923 0.58513 0.75050 1.00000
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