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Pm7Er5

Alexandria ALEX

Alex-ID: agm005538366 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Er5
Alex-ID
agm005538366
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.55
ų
Cell a
3.6129
Å
Cell b
9.5119
Å
Cell c
12.1813
Å
α angle
73.74
°
β angle
81.47
°
γ angle
79.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Er5
Pm
7.00 · 58.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-55.9757
eV
Raw total energy
-55.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
15.9563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_91_spg12

Decomposition

PmEr2 Pm

Computed at

2023-05-29 13:36:35.311389

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: agm005538366).

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 agm005538366
data_agm005538366
_cell_length_a     3.61292
_cell_length_b     9.51187
_cell_length_c     12.18129
_cell_angle_alpha  73.74446
_cell_angle_beta   81.47171
_cell_angle_gamma  79.05211
_cell_volume       392.55313
_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 0.63919 0.97302 0.74860 1.00000
  Pm2 Pm 0.36081 0.02698 0.25140 1.00000
  Pm3 Pm 0.02858 0.69264 0.25022 1.00000
  Pm4 Pm 0.97142 0.30736 0.74978 1.00000
  Pm5 Pm 0.33260 0.33148 0.00333 1.00000
  Pm6 Pm 0.50000 0.50000 0.50000 1.00000
  Pm7 Pm 0.66740 0.66852 0.99667 1.00000
  Er1 Er 0.83197 0.83409 0.50197 1.00000
  Er2 Er 0.16803 0.16591 0.49803 1.00000
  Er3 Er 0.69436 0.35899 0.25229 1.00000
  Er4 Er 0.30564 0.64101 0.74771 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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