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PmErIr

Alexandria ALEX

Alex-ID: agm005646970 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PmErIr
Alex-ID
agm005646970
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.36
ų
Cell a
4.5432
Å
Cell b
4.5432
Å
Cell c
8.0057
Å
α angle
106.47
°
β angle
106.47
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErIr
Pm
2.00 · 33.3%
Er
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.5881
eV/atom
Corrected total energy
-39.8774
eV
Raw total energy
-39.8774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.7567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Er5Ir3 Pm5Ir2

Computed at

2023-06-18 05:39:04.394645

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: agm005646970).

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 agm005646970
data_agm005646970
_cell_length_a     4.54318
_cell_length_b     4.54318
_cell_length_c     8.00566
_cell_angle_alpha  106.47279
_cell_angle_beta   106.47278
_cell_angle_gamma  90.04630
_cell_volume       151.36081
_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 0.31462 0.31462 0.12891 1.00000
  Pm2 Pm 0.68538 0.68538 0.87109 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.87565 0.87565 0.25089 1.00000
  Ir2 Ir 0.12435 0.12435 0.74911 1.00000
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