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Pm4ErMg7

Alexandria ALEX

Alex-ID: agm003668879 · Space group: C2/m (#12)

Basic Information

Formula
Pm4ErMg7
Alex-ID
agm003668879
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.27
ų
Cell a
5.7233
Å
Cell b
11.0134
Å
Cell c
6.4170
Å
α angle
87.68
°
β angle
63.52
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ErMg7
Pm
4.00 · 33.3%
Er
1.00 · 8.3%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-33.2188
eV
Raw total energy
-33.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_88_spg12

Decomposition

Pm2ErMg3 PmMg3 PmMg

Computed at

2022-04-20 11:35:52.093435

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: agm003668879).

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 agm003668879
data_agm003668879
_cell_length_a     5.72330
_cell_length_b     11.01338
_cell_length_c     6.41703
_cell_angle_alpha  87.67931
_cell_angle_beta   63.51612
_cell_angle_gamma  74.93979
_cell_volume       348.27062
_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 0.62229 0.21904 0.53637 1.00000
  Pm2 Pm 0.37771 0.78096 0.46363 1.00000
  Pm3 Pm 0.77535 0.66071 0.78858 1.00000
  Pm4 Pm 0.22465 0.33929 0.21142 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.77984 0.92297 0.51736 1.00000
  Mg2 Mg 0.22016 0.07703 0.48264 1.00000
  Mg3 Mg 0.07547 0.68865 0.16041 1.00000
  Mg4 Mg 0.92453 0.31135 0.83959 1.00000
  Mg5 Mg 0.37301 0.49857 0.75541 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.62699 0.50143 0.24459 1.00000
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