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Eu2B4Ir5

Alexandria ALEX

Alex-ID: agm002201012 · Space group: Fmmm (#69)

Basic Information

Formula
Eu2B4Ir5
Alex-ID
agm002201012
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
158.91
ų
Cell a
5.5665
Å
Cell b
5.7454
Å
Cell c
6.3247
Å
α angle
77.69
°
β angle
63.88
°
γ angle
61.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2B4Ir5
Eu
2.00 · 18.2%
B
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6327
eV/atom
Corrected total energy
-98.5237
eV
Raw total energy
-98.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2935
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Eu2B4Ir5

Computed at

2018-10-13 01:59:53

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: agm002201012).

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 agm002201012
data_agm002201012
_cell_length_a     5.56646
_cell_length_b     5.74543
_cell_length_c     6.32469
_cell_angle_alpha  77.69011
_cell_angle_beta   63.87970
_cell_angle_gamma  61.04437
_cell_volume       158.91322
_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
  Eu1 Eu 0.85867 0.99998 0.28260 1.00000
  Eu2 Eu 0.14129 0.00002 0.71690 1.00000
  B1 B 0.79083 0.67974 0.73913 1.00000
  B2 B 0.20913 0.32041 0.26099 1.00000
  B3 B 0.52994 0.67952 0.26099 1.00000
  B4 B 0.47017 0.32034 0.73914 1.00000
  Ir1 Ir 0.25012 0.49991 0.49992 1.00000
  Ir2 Ir 0.00001 0.49996 0.00004 1.00000
  Ir3 Ir 0.49995 1.00000 0.00008 1.00000
  Ir4 Ir 0.49997 0.50003 0.00004 1.00000
  Ir5 Ir 0.74993 0.50009 0.50017 1.00000
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