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Pm2ErIr

Alexandria ALEX

Alex-ID: agm005708694 · Space group: Pnma (#62)

Basic Information

Formula
Pm2ErIr
Alex-ID
agm005708694
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
452.45
ų
Cell a
6.3947
Å
Cell b
7.2732
Å
Cell c
9.7281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErIr
Pm
8.00 · 50.0%
Er
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.5099
eV/atom
Corrected total energy
-99.8583
eV
Raw total energy
-99.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
17.2436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pm3Ir Er5Ir3 Pm

Computed at

2023-07-13 07:26:34.777591

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: agm005708694).

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 agm005708694
data_agm005708694
_cell_length_a     6.39473
_cell_length_b     7.27316
_cell_length_c     9.72815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.45474
_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 0.17411 0.67912 0.06475 1.00000
  Pm2 Pm 0.32589 0.17912 0.43525 1.00000
  Pm3 Pm 0.82589 0.32088 0.56475 1.00000
  Pm4 Pm 0.67411 0.82088 0.93525 1.00000
  Pm5 Pm 0.82589 0.32088 0.93525 1.00000
  Pm6 Pm 0.67411 0.82088 0.56475 1.00000
  Pm7 Pm 0.17411 0.67912 0.43525 1.00000
  Pm8 Pm 0.32589 0.17912 0.06475 1.00000
  Er1 Er 0.64587 0.53802 0.25000 1.00000
  Er2 Er 0.85413 0.03802 0.25000 1.00000
  Er3 Er 0.35413 0.46198 0.75000 1.00000
  Er4 Er 0.14587 0.96198 0.75000 1.00000
  Ir1 Ir 0.04448 0.38088 0.25000 1.00000
  Ir2 Ir 0.45552 0.88088 0.25000 1.00000
  Ir3 Ir 0.95552 0.61912 0.75000 1.00000
  Ir4 Ir 0.54448 0.11912 0.75000 1.00000
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