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SrEr2O4

Alexandria ALEX

Alex-ID: agm003452803 · Space group: Cmcm (#63)

Basic Information

Formula
SrEr2O4
Alex-ID
agm003452803
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.32
ų
Cell a
3.3569
Å
Cell b
5.8066
Å
Cell c
11.1105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEr2O4
Sr
2.00 · 14.3%
Er
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-3.7539
eV/atom
Corrected total energy
-113.8509
eV
Raw total energy
-108.2326
eV

Electronic Structure

Indirect band gap
3.2175
eV
Direct band gap
3.2681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

SrEr2O4

Computed at

2022-02-18 16:14:14.488285

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: agm003452803).

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 agm003452803
data_agm003452803
_cell_length_a     3.35691
_cell_length_b     5.80656
_cell_length_c     11.11049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.80183
_cell_volume       207.32157
_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
  Sr1 Sr 0.61181 0.22362 0.75000 1.00000
  Sr2 Sr 0.38819 0.77638 0.25000 1.00000
  Er1 Er 0.13325 0.26651 0.42748 1.00000
  Er2 Er 0.86675 0.73349 0.92748 1.00000
  Er3 Er 0.13325 0.26651 0.07252 1.00000
  Er4 Er 0.86675 0.73349 0.57252 1.00000
  O1 O 0.76326 0.52651 0.10785 1.00000
  O2 O 0.76326 0.52651 0.39215 1.00000
  O3 O 0.23674 0.47349 0.89215 1.00000
  O4 O 0.23674 0.47349 0.60785 1.00000
  O5 O 0.95179 0.90359 0.75000 1.00000
  O6 O 0.04821 0.09641 0.25000 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
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