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Li3Pm3AsO8

Alexandria ALEX

Alex-ID: agm004683049 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Pm3AsO8
Alex-ID
agm004683049
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.00
ų
Cell a
6.8467
Å
Cell b
6.8462
Å
Cell c
6.3557
Å
α angle
122.60
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm3AsO8
Li
3.00 · 20.0%
Pm
3.00 · 20.0%
As
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2832
eV/atom
Formation energy
-2.7277
eV/atom
Corrected total energy
-105.2236
eV
Raw total energy
-99.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li3AsO4 Li2O Pm2O3 As

Computed at

2023-02-08 17:53:40.056144

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: agm004683049).

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 agm004683049
data_agm004683049
_cell_length_a     6.84675
_cell_length_b     6.84616
_cell_length_c     6.35572
_cell_angle_alpha  122.59695
_cell_angle_beta   89.99992
_cell_angle_gamma  120.00338
_cell_volume       201.99676
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25322 0.50644 0.25975 1.00000
  O2 O 0.74678 0.49356 0.74025 1.00000
  O3 O 0.78330 0.56661 0.27729 1.00000
  O4 O 0.21670 0.43339 0.72271 1.00000
  O5 O 0.78330 0.99392 0.27730 1.00000
  O6 O 0.21670 0.00608 0.72270 1.00000
  O7 O 0.21063 0.99392 0.27730 1.00000
  O8 O 0.78937 0.00608 0.72270 1.00000
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