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ErTm(BiO3)2

Alexandria ALEX

Alex-ID: agm004954471 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ErTm(BiO3)2
Alex-ID
agm004954471
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
156.03
ų
Cell a
5.9750
Å
Cell b
5.9751
Å
Cell c
6.1131
Å
α angle
60.74
°
β angle
60.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm(BiO3)2
Er
1.00 · 10.0%
Tm
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-2.8319
eV/atom
Corrected total energy
-74.8650
eV
Raw total energy
-70.6513
eV

Electronic Structure

Indirect band gap
3.2292
eV
Direct band gap
3.3380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Er11Tm5O24 Bi2O3 Tm2O3

Computed at

2022-07-29 19:41:11.040734

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: agm004954471).

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 agm004954471
data_agm004954471
_cell_length_a     5.97505
_cell_length_b     5.97512
_cell_length_c     6.11307
_cell_angle_alpha  60.74464
_cell_angle_beta   60.74568
_cell_angle_gamma  59.99552
_cell_volume       156.03385
_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 0.80924 0.80927 0.57222 1.00000
  Tm1 Tm 0.30988 0.30986 0.07037 1.00000
  Bi1 Bi 0.52295 0.52301 0.43102 1.00000
  Bi2 Bi 0.02278 0.02274 0.93165 1.00000
  O1 O 0.61722 0.17304 0.25112 1.00000
  O2 O 0.17303 0.95862 0.25113 1.00000
  O3 O 0.95865 0.61729 0.25105 1.00000
  O4 O 0.45642 0.67211 0.75222 1.00000
  O5 O 0.67214 0.11921 0.75226 1.00000
  O6 O 0.11929 0.45643 0.75217 1.00000
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