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EuAl2Bi2O7

Alexandria ALEX

Alex-ID: agm002301909 · Space group: R32 (#155)

Basic Information

Formula
EuAl2Bi2O7
Alex-ID
agm002301909
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
201.16
ų
Cell a
5.4614
Å
Cell b
5.4609
Å
Cell c
8.4028
Å
α angle
71.04
°
β angle
71.03
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuAl2Bi2O7
Eu
1.00 · 8.3%
Bi
2.00 · 16.7%
O
7.00 · 58.3%
Al
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-2.6321
eV/atom
Corrected total energy
-91.8197
eV
Raw total energy
-86.9036
eV

Electronic Structure

Indirect band gap
0.1642
eV
Direct band gap
0.1785
eV
DOS at Fermi level
23.1186
Total magnetisation
6.8780
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

Al4Bi2O9 Eu3Al2O7 Bi2O3 Bi

Computed at

2019-01-04 17:50:07

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: agm002301909).

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 agm002301909
data_agm002301909
_cell_length_a     5.46139
_cell_length_b     5.46094
_cell_length_c     8.40284
_cell_angle_alpha  71.03624
_cell_angle_beta   71.03460
_cell_angle_gamma  59.99242
_cell_volume       201.15876
_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 0.49999 0.50001 0.50000 1.00000
  Bi1 Bi 0.71707 0.71731 0.84821 1.00000
  Bi2 Bi 0.28263 0.28285 0.15179 1.00000
  O1 O 0.19742 0.92464 0.29840 1.00000
  O2 O 0.57977 0.19777 0.29810 1.00000
  O3 O 0.92448 0.57984 0.29835 1.00000
  O4 O 0.42029 0.07537 0.70150 1.00000
  O5 O 0.80233 0.42012 0.70186 1.00000
  O6 O 0.00063 0.99968 0.00000 1.00000
  O7 O 0.07545 0.80231 0.70179 1.00000
  Al1 Al 0.92480 0.92480 0.22584 1.00000
  Al2 Al 0.07531 0.07513 0.77416 1.00000
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