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ErCr(BO3)2

Alexandria ALEX

Alex-ID: agm063020170 · Space group: R-3 (#148)

Basic Information

Formula
ErCr(BO3)2
Alex-ID
agm063020170
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
104.00
ų
Cell a
5.8966
Å
Cell b
5.8966
Å
Cell c
5.8966
Å
α angle
48.08
°
β angle
48.08
°
γ angle
48.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr(BO3)2
Er
1.00 · 10.0%
Cr
1.00 · 10.0%
B
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-3.0789
eV/atom
Corrected total energy
-88.0793
eV
Raw total energy
-81.8525
eV

Electronic Structure

Indirect band gap
3.1235
eV
Direct band gap
3.2713
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9997
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CrBO3 ErBO3

Computed at

2025-01-03 23:54:15

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: agm063020170).

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 agm063020170
data_agm063020170
_cell_length_a     5.89659
_cell_length_b     5.89659
_cell_length_c     5.89659
_cell_angle_alpha  48.07660
_cell_angle_beta   48.07660
_cell_angle_gamma  48.07660
_cell_volume       103.99766
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  B1 B 0.24097 0.24097 0.24097 1.00000
  B2 B 0.75903 0.75903 0.75903 1.00000
  O1 O 0.94402 0.51941 0.26847 1.00000
  O2 O 0.51941 0.26847 0.94402 1.00000
  O3 O 0.26847 0.94402 0.51941 1.00000
  O4 O 0.48059 0.73153 0.05598 1.00000
  O5 O 0.73153 0.05598 0.48059 1.00000
  O6 O 0.05598 0.48059 0.73153 1.00000
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