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LiEuAs2O7

Alexandria ALEX

Alex-ID: agm002159490 · Space group: P1 (#1)

Basic Information

Formula
LiEuAs2O7
Alex-ID
agm002159490
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.26
ų
Cell a
5.2726
Å
Cell b
5.7695
Å
Cell c
5.8429
Å
α angle
104.18
°
β angle
98.77
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEuAs2O7
Eu
1.00 · 9.1%
As
2.00 · 18.2%
O
7.00 · 63.6%
Li
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-2.1918
eV/atom
Corrected total energy
-80.3049
eV
Raw total energy
-75.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
14.9223
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D7_24_spg1

Decomposition

LiAsO3 EuAsO4

Computed at

2018-07-21 10:11:03

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: agm002159490).

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 agm002159490
data_agm002159490
_cell_length_a     5.27256
_cell_length_b     5.76948
_cell_length_c     5.84291
_cell_angle_alpha  104.17911
_cell_angle_beta   98.77421
_cell_angle_gamma  96.36879
_cell_volume       168.25748
_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
  Eu1 Eu 0.51004 0.62872 0.36722 1.00000
  As1 As 0.93359 0.16976 0.24807 1.00000
  As2 As 0.10771 0.75435 0.81855 1.00000
  O1 O 0.19746 0.33393 0.45670 1.00000
  O2 O 0.79058 0.93962 0.33763 1.00000
  O3 O 0.08904 0.05444 0.99799 1.00000
  O4 O 0.29637 0.86761 0.64534 1.00000
  O5 O 0.71388 0.33248 0.14673 1.00000
  O6 O 0.80161 0.61243 0.69501 1.00000
  O7 O 0.26078 0.58922 0.98680 1.00000
  Li1 Li 0.29895 0.24180 0.77561 1.00000
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