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Pm5Ho3Er

Alexandria ALEX

Alex-ID: agm003565876 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5Ho3Er
Alex-ID
agm003565876
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
609.83
ų
Cell a
9.2558
Å
Cell b
9.2558
Å
Cell c
9.6698
Å
α angle
118.59
°
β angle
118.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ho3Er
Pm
10.00 · 55.6%
Ho
6.00 · 33.3%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3186
eV/atom
Formation energy
0.3148
eV/atom
Corrected total energy
-78.4362
eV
Raw total energy
-78.4362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_97_spg140

Decomposition

Pm3Ho5 Pm PmEr2

Computed at

2022-03-25 04:12:31.284832

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: agm003565876).

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 agm003565876
data_agm003565876
_cell_length_a     9.25577
_cell_length_b     9.25577
_cell_length_c     9.66985
_cell_angle_alpha  118.59331
_cell_angle_beta   118.59331
_cell_angle_gamma  90.00000
_cell_volume       609.82632
_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 0.06998 0.56998 0.73548 1.00000
  Pm2 Pm 0.66549 0.16549 0.73548 1.00000
  Pm3 Pm 0.16549 0.06998 0.73548 1.00000
  Pm4 Pm 0.56998 0.66549 0.73548 1.00000
  Pm5 Pm 0.93002 0.43002 0.26452 1.00000
  Pm6 Pm 0.33451 0.83451 0.26452 1.00000
  Pm7 Pm 0.83451 0.93002 0.26452 1.00000
  Pm8 Pm 0.43002 0.33451 0.26452 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.60993 0.10993 0.00000 1.00000
  Ho2 Ho 0.39007 0.89007 1.00000 1.00000
  Ho3 Ho 0.89007 0.60993 0.00000 1.00000
  Ho4 Ho 0.10993 0.39007 1.00000 1.00000
  Ho5 Ho 0.25000 0.25000 0.50000 1.00000
  Ho6 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  Er2 Er 0.25000 0.75000 0.50000 1.00000
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