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ErZnBO4

Alexandria ALEX

Alex-ID: agm005062011 · Space group: Imma (#74)

Basic Information

Formula
ErZnBO4
Alex-ID
agm005062011
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
150.01
ų
Cell a
5.7521
Å
Cell b
5.8873
Å
Cell c
5.8873
Å
α angle
69.20
°
β angle
60.76
°
γ angle
60.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnBO4
Er
2.00 · 14.3%
Zn
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5008
eV/atom
Formation energy
-2.5589
eV/atom
Corrected total energy
-100.5274
eV
Raw total energy
-94.9091
eV

Electronic Structure

Indirect band gap
1.3745
eV
Direct band gap
1.3921
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_519_spg74

Decomposition

ZnO ErBO3

Computed at

2022-07-15 08:03:33.313712

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: agm005062011).

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 agm005062011
data_agm005062011
_cell_length_a     5.75206
_cell_length_b     5.88733
_cell_length_c     5.88733
_cell_angle_alpha  69.20169
_cell_angle_beta   60.75719
_cell_angle_gamma  60.75719
_cell_volume       150.00588
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  B1 B 0.62608 0.62392 0.12392 1.00000
  B2 B 0.37392 0.37608 0.87608 1.00000
  O1 O 0.72024 0.71270 0.84682 1.00000
  O2 O 0.27976 0.65318 0.78730 1.00000
  O3 O 0.72024 0.34682 0.21270 1.00000
  O4 O 0.27976 0.28730 0.15318 1.00000
  O5 O 0.25670 0.75927 0.25927 1.00000
  O6 O 0.72476 0.75927 0.25927 1.00000
  O7 O 0.27524 0.24073 0.74073 1.00000
  O8 O 0.74330 0.24073 0.74073 1.00000
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