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Er6BeIr8

Alexandria ALEX

Alex-ID: agm072933286 · Space group: P-1 (#2)

Basic Information

Formula
Er6BeIr8
Alex-ID
agm072933286
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.20
ų
Cell a
5.8782
Å
Cell b
6.0901
Å
Cell c
8.3625
Å
α angle
102.45
°
β angle
95.10
°
γ angle
93.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6BeIr8
Er
6.00 · 40.0%
Be
1.00 · 6.7%
Ir
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.6512
eV/atom
Corrected total energy
-111.7599
eV
Raw total energy
-111.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.6023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_619_spg2

Decomposition

Er2BeIr2 Er5Ir4 ErIr2

Computed at

2024-10-05 11:51:02.072475

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: agm072933286).

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 agm072933286
data_agm072933286
_cell_length_a     5.87823
_cell_length_b     6.09012
_cell_length_c     8.36251
_cell_angle_alpha  102.45336
_cell_angle_beta   95.09600
_cell_angle_gamma  93.45680
_cell_volume       290.19828
_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 0.54649 0.45373 0.78456 1.00000
  Er2 Er 0.05672 0.73750 0.91957 1.00000
  Er3 Er 0.25843 0.91576 0.58515 1.00000
  Er4 Er 0.45351 0.54627 0.21544 1.00000
  Er5 Er 0.94328 0.26250 0.08043 1.00000
  Er6 Er 0.74157 0.08424 0.41485 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.68629 0.66362 0.53363 1.00000
  Ir2 Ir 0.31371 0.33638 0.46637 1.00000
  Ir3 Ir 0.36132 0.13187 0.94727 1.00000
  Ir4 Ir 0.71880 0.00453 0.76924 1.00000
  Ir5 Ir 0.96554 0.68556 0.27789 1.00000
  Ir6 Ir 0.63868 0.86813 0.05273 1.00000
  Ir7 Ir 0.28120 0.99547 0.23076 1.00000
  Ir8 Ir 0.03446 0.31444 0.72211 1.00000
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