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ErCr4(BiO4)3

Alexandria ALEX

Alex-ID: agm044255383 · Space group: Pm (#6)

Basic Information

Formula
ErCr4(BiO4)3
Alex-ID
agm044255383
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
238.98
ų
Cell a
7.7843
Å
Cell b
5.4160
Å
Cell c
5.6686
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr4(BiO4)3
Er
1.00 · 5.0%
Cr
4.00 · 20.0%
Bi
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-2.2892
eV/atom
Corrected total energy
-159.9819
eV
Raw total energy
-143.5024
eV

Electronic Structure

Indirect band gap
1.5659
eV
Direct band gap
1.8429
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9999
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

ErCrO3 Bi2O3 Cr2O3

Computed at

2024-10-30 20:53:59.111414

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: agm044255383).

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 agm044255383
data_agm044255383
_cell_length_a     7.78428
_cell_length_b     5.41597
_cell_length_c     5.66860
_cell_angle_alpha  89.96936
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.98479
_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 0.01872 0.93354 1.00000
  Cr1 Cr 0.24721 0.00016 0.49778 1.00000
  Cr2 Cr 0.75421 0.50065 0.00013 1.00000
  Cr3 Cr 0.75279 0.00016 0.49778 1.00000
  Cr4 Cr 0.24579 0.50065 0.00013 1.00000
  Bi1 Bi 0.50000 0.51496 0.55317 1.00000
  Bi2 Bi 0.50000 0.99153 0.04882 1.00000
  Bi3 Bi 0.00000 0.48902 0.44298 1.00000
  O1 O 0.29321 0.80762 0.80118 1.00000
  O2 O 0.70627 0.69046 0.30414 1.00000
  O3 O 0.80636 0.18892 0.19221 1.00000
  O4 O 0.19254 0.29432 0.70934 1.00000
  O5 O 0.19364 0.18892 0.19221 1.00000
  O6 O 0.80746 0.29432 0.70934 1.00000
  O7 O 0.70679 0.80762 0.80118 1.00000
  O8 O 0.29373 0.69046 0.30414 1.00000
  O9 O 0.50000 0.40468 0.97215 1.00000
  O10 O 0.50000 0.09807 0.46970 1.00000
  O11 O 0.00000 0.61565 0.02681 1.00000
  O12 O 0.00000 0.90310 0.54329 1.00000
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