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LiDyAs2O7

Alexandria ALEX

Alex-ID: agm021850997 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiDyAs2O7
Alex-ID
agm021850997
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
350.40
ų
Cell a
5.3370
Å
Cell b
9.1412
Å
Cell c
7.6426
Å
α angle
90.00
°
β angle
109.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyAs2O7
Li
2.00 · 9.1%
Dy
2.00 · 9.1%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-2.4255
eV/atom
Corrected total energy
-154.4093
eV
Raw total energy
-144.5773
eV

Electronic Structure

Indirect band gap
3.5449
eV
Direct band gap
3.5713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D7_4_spg4

Decomposition

LiAsO3 DyAsO4

Computed at

2024-12-31 10:52:57

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: agm021850997).

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 agm021850997
data_agm021850997
_cell_length_a     5.33699
_cell_length_b     9.14121
_cell_length_c     7.64260
_cell_angle_alpha  90.00000
_cell_angle_beta   109.98846
_cell_angle_gamma  90.00000
_cell_volume       350.39598
_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
  Li1 Li 0.32360 0.65464 0.86007 1.00000
  Li2 Li 0.67640 0.15464 0.13993 1.00000
  Dy1 Dy 0.28469 0.99640 0.76716 1.00000
  Dy2 Dy 0.71531 0.49640 0.23284 1.00000
  As1 As 0.90852 0.82559 0.04359 1.00000
  As2 As 0.30521 0.70720 0.43427 1.00000
  As3 As 0.69479 0.20720 0.56573 1.00000
  As4 As 0.09148 0.32559 0.95641 1.00000
  O1 O 0.58073 0.67372 0.38092 1.00000
  O2 O 0.11010 0.84933 0.28412 1.00000
  O3 O 0.88990 0.34933 0.71588 1.00000
  O4 O 0.29473 0.47515 0.00186 1.00000
  O5 O 0.70527 0.97515 0.99814 1.00000
  O6 O 0.88055 0.32171 0.08012 1.00000
  O7 O 0.36560 0.78259 0.64862 1.00000
  O8 O 0.63440 0.28259 0.35138 1.00000
  O9 O 0.11945 0.82171 0.91988 1.00000
  O10 O 0.27082 0.16789 0.97874 1.00000
  O11 O 0.11971 0.55354 0.41171 1.00000
  O12 O 0.72918 0.66789 0.02126 1.00000
  O13 O 0.88029 0.05354 0.58829 1.00000
  O14 O 0.41927 0.17372 0.61908 1.00000
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