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Pm4Er3Ir4

Alexandria ALEX

Alex-ID: agm003379019 · Space group: Immm (#71)

Basic Information

Formula
Pm4Er3Ir4
Alex-ID
agm003379019
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.57
ų
Cell a
3.7343
Å
Cell b
8.7399
Å
Cell c
9.5558
Å
α angle
117.21
°
β angle
101.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er3Ir4
Pm
4.00 · 36.4%
Er
3.00 · 27.3%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-74.2509
eV
Raw total energy
-74.2509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Er5Ir3 Pm5Ir2 Pm5Ir3

Computed at

2022-02-09 05:46:33.204995

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: agm003379019).

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 agm003379019
data_agm003379019
_cell_length_a     3.73425
_cell_length_b     8.73991
_cell_length_c     9.55578
_cell_angle_alpha  117.21367
_cell_angle_beta   101.26765
_cell_angle_gamma  90.00000
_cell_volume       270.57323
_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 0.33490 0.14712 0.66980 1.00000
  Pm2 Pm 0.66510 0.47732 0.33020 1.00000
  Pm3 Pm 0.66510 0.85288 0.33020 1.00000
  Pm4 Pm 0.33490 0.52268 0.66980 1.00000
  Er1 Er 0.09599 0.09599 0.19199 1.00000
  Er2 Er 0.90401 0.90401 0.80801 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.26262 0.76262 0.52525 1.00000
  Ir2 Ir 0.73738 0.23738 0.47475 1.00000
  Ir3 Ir 0.50000 0.78301 1.00000 1.00000
  Ir4 Ir 0.50000 0.21699 0.00000 1.00000
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