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Li2Ho2As2O

Alexandria ALEX

Alex-ID: agm024480425 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Ho2As2O
Alex-ID
agm024480425
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.11
ų
Cell a
4.1079
Å
Cell b
4.1079
Å
Cell c
7.9070
Å
α angle
74.95
°
β angle
105.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho2As2O
Li
2.00 · 28.6%
Ho
2.00 · 28.6%
As
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.8005
eV/atom
Corrected total energy
-39.8452
eV
Raw total energy
-39.1429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
0.4003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Li3HoAs2 HoAs Ho2O3

Computed at

2025-04-18 12:05:54

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: agm024480425).

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 agm024480425
data_agm024480425
_cell_length_a     4.10786
_cell_length_b     4.10786
_cell_length_c     7.90704
_cell_angle_alpha  74.95157
_cell_angle_beta   105.04843
_cell_angle_gamma  90.00637
_cell_volume       124.10866
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.84687 0.15313 0.69346 1.00000
  Ho2 Ho 0.15313 0.84687 0.30654 1.00000
  As1 As 0.64262 0.35738 0.28567 1.00000
  As2 As 0.35738 0.64262 0.71433 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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