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Er2PIr6

Alexandria ALEX

Alex-ID: agm005809943 · Space group: Fm-3m (#225)

Basic Information

Formula
Er2PIr6
Alex-ID
agm005809943
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
149.60
ų
Cell a
5.9595
Å
Cell b
5.9595
Å
Cell c
5.9589
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PIr6
Er
2.00 · 22.2%
P
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.7008
eV/atom
Corrected total energy
-74.0083
eV
Raw total energy
-74.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Er2P2Ir5 Ir ErIr2

Computed at

2023-07-12 22:02:50.203344

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: agm005809943).

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 agm005809943
data_agm005809943
_cell_length_a     5.95954
_cell_length_b     5.95954
_cell_length_c     5.95890
_cell_angle_alpha  59.98582
_cell_angle_beta   59.98582
_cell_angle_gamma  59.98792
_cell_volume       149.60426
_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
  Er1 Er 0.24997 0.24997 0.24982 1.00000
  Er2 Er 0.75003 0.75003 0.75018 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.23199 0.23199 0.76786 1.00000
  Ir2 Ir 0.23193 0.76792 0.23203 1.00000
  Ir3 Ir 0.76807 0.23208 0.76797 1.00000
  Ir4 Ir 0.76792 0.23193 0.23203 1.00000
  Ir5 Ir 0.23208 0.76807 0.76797 1.00000
  Ir6 Ir 0.76801 0.76801 0.23214 1.00000
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