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Ba2Er(AsO3)2

Alexandria ALEX

Alex-ID: agm004577263 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Er(AsO3)2
Alex-ID
agm004577263
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.50
ų
Cell a
5.6507
Å
Cell b
7.3057
Å
Cell c
6.5200
Å
α angle
118.86
°
β angle
90.00
°
γ angle
112.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Er(AsO3)2
Ba
2.00 · 18.2%
Er
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-2.5589
eV/atom
Corrected total energy
-75.6045
eV
Raw total energy
-71.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.3916
Total magnetisation
0.9900
μB

Additional Information

Prototype ID

AB2C2D6_658_spg12

Decomposition

BaEr2O4 BaAs3 Ba3(AsO4)2 Er2O3

Computed at

2022-06-24 10:33:55.760383

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: agm004577263).

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 agm004577263
data_agm004577263
_cell_length_a     5.65073
_cell_length_b     7.30573
_cell_length_c     6.52004
_cell_angle_alpha  118.86425
_cell_angle_beta   90.00000
_cell_angle_gamma  112.75134
_cell_volume       211.49649
_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
  Ba1 Ba 0.73445 0.46890 0.23676 1.00000
  Ba2 Ba 0.26555 0.53110 0.76324 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  As1 As 0.99113 0.98226 0.78929 1.00000
  As2 As 0.00887 0.01774 0.21071 1.00000
  O1 O 0.67022 0.34043 0.53533 1.00000
  O2 O 0.15520 0.83582 0.18047 1.00000
  O3 O 0.31938 0.16418 0.81953 1.00000
  O4 O 0.84480 0.16418 0.81953 1.00000
  O5 O 0.68062 0.83582 0.18047 1.00000
  O6 O 0.32978 0.65957 0.46467 1.00000
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