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Pm6Er5In

Alexandria ALEX

Alex-ID: agm006116225 · Space group: Immm (#71)

Basic Information

Formula
Pm6Er5In
Alex-ID
agm006116225
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.71
ų
Cell a
5.0245
Å
Cell b
9.4122
Å
Cell c
9.4122
Å
α angle
107.53
°
β angle
105.48
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Er5In
Er
5.00 · 41.7%
In
1.00 · 8.3%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-54.7462
eV
Raw total energy
-54.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
16.1673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PmEr2 Pm3In Pm

Computed at

2023-08-29 06:17:46.867220

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: agm006116225).

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 agm006116225
data_agm006116225
_cell_length_a     5.02447
_cell_length_b     9.41222
_cell_length_c     9.41222
_cell_angle_alpha  107.52531
_cell_angle_beta   105.48289
_cell_angle_gamma  105.48284
_cell_volume       378.71061
_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
  Er1 Er 0.50000 0.16703 0.83297 1.00000
  Er2 Er 0.00000 0.33567 0.66433 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.66433 0.33567 1.00000
  Er5 Er 0.50000 0.83297 0.16703 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.24614 0.07982 0.41241 1.00000
  Pm2 Pm 0.75386 0.58759 0.92018 1.00000
  Pm3 Pm 0.74538 0.24542 0.24542 1.00000
  Pm4 Pm 0.25462 0.75458 0.75458 1.00000
  Pm5 Pm 0.24614 0.41241 0.07982 1.00000
  Pm6 Pm 0.75386 0.92018 0.58759 1.00000
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