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LaYErBiO7

Alexandria ALEX

Alex-ID: agm011372425 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaYErBiO7
Alex-ID
agm011372425
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
326.85
ų
Cell a
7.7207
Å
Cell b
7.7207
Å
Cell c
7.7207
Å
α angle
120.36
°
β angle
119.03
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYErBiO7
La
2.00 · 9.1%
Y
2.00 · 9.1%
Er
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-3.1738
eV/atom
Corrected total energy
-178.9078
eV
Raw total energy
-169.0757
eV

Electronic Structure

Indirect band gap
1.1483
eV
Direct band gap
1.1994
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Er6BiO12 Y3BiO7 ErBiO4 La2ErBiO7 LaBi3O7

Computed at

2024-04-23 16:16:00.774772

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: agm011372425).

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 agm011372425
data_agm011372425
_cell_length_a     7.72070
_cell_length_b     7.72070
_cell_length_c     7.72070
_cell_angle_alpha  120.36144
_cell_angle_beta   119.03011
_cell_angle_gamma  90.53158
_cell_volume       326.85470
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38907 0.63907 0.75000 1.00000
  O2 O 0.61093 0.36093 0.25000 1.00000
  O3 O 0.32931 0.07931 0.25000 1.00000
  O4 O 0.89588 0.64588 0.25000 1.00000
  O5 O 0.89150 0.07688 0.22688 1.00000
  O6 O 0.35000 0.66461 0.27312 1.00000
  O7 O 0.89150 0.66461 0.81462 1.00000
  O8 O 0.35000 0.07688 0.68538 1.00000
  O9 O 0.67069 0.92069 0.75000 1.00000
  O10 O 0.10412 0.35412 0.75000 1.00000
  O11 O 0.10850 0.92312 0.77312 1.00000
  O12 O 0.65000 0.33539 0.72688 1.00000
  O13 O 0.10850 0.33539 0.18538 1.00000
  O14 O 0.65000 0.92312 0.31462 1.00000
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