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PmEr3In

Alexandria ALEX

Alex-ID: agm005786321 · Space group: Cmcm (#63)

Basic Information

Formula
PmEr3In
Alex-ID
agm005786321
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
292.28
ų
Cell a
4.8301
Å
Cell b
4.8166
Å
Cell c
12.7932
Å
α angle
90.00
°
β angle
79.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3In
Pm
2.00 · 20.0%
Er
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.1677
eV/atom
Corrected total energy
-44.0944
eV
Raw total energy
-44.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.2641
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

ABC3_5322_spg63

Decomposition

Pm2Er7 Er2In Pm5ErIn2

Computed at

2023-07-04 08:29:23.813899

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: agm005786321).

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 agm005786321
data_agm005786321
_cell_length_a     4.83013
_cell_length_b     4.81662
_cell_length_c     12.79316
_cell_angle_alpha  90.00000
_cell_angle_beta   79.11855
_cell_angle_gamma  90.00000
_cell_volume       292.27977
_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 0.47215 0.75000 0.70405 1.00000
  Pm2 Pm 0.17621 0.25000 0.29595 1.00000
  Er1 Er 0.77267 0.25000 0.10301 1.00000
  Er2 Er 0.37144 0.25000 0.90547 1.00000
  Er3 Er 0.57443 0.25000 0.49949 1.00000
  Er4 Er 0.27690 0.75000 0.09453 1.00000
  Er5 Er 0.87568 0.75000 0.89699 1.00000
  Er6 Er 0.07392 0.75000 0.50051 1.00000
  In1 In 0.67082 0.75000 0.30671 1.00000
  In2 In 0.97753 0.25000 0.69329 1.00000
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