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BaLiPm2O5

Alexandria ALEX

Alex-ID: agm005175757 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
BaLiPm2O5
Alex-ID
agm005175757
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
260.79
ų
Cell a
6.6954
Å
Cell b
6.6954
Å
Cell c
7.5005
Å
α angle
116.51
°
β angle
116.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiPm2O5
Ba
2.00 · 11.1%
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-3.1101
eV/atom
Corrected total energy
-132.2390
eV
Raw total energy
-125.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
13.4663
Total magnetisation
1.9840
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

BaPm2O4 Li2O Ba3LiO8 Pm2O3

Computed at

2023-01-09 14:07:57.624396

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: agm005175757).

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 agm005175757
data_agm005175757
_cell_length_a     6.69542
_cell_length_b     6.69542
_cell_length_c     7.50046
_cell_angle_alpha  116.50871
_cell_angle_beta   116.50871
_cell_angle_gamma  90.00000
_cell_volume       260.78751
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.16829 0.33171 0.00000 1.00000
  Pm2 Pm 0.66829 0.16829 0.00000 1.00000
  Pm3 Pm 0.33171 0.83171 1.00000 1.00000
  Pm4 Pm 0.83171 0.66829 0.00000 1.00000
  O1 O 0.98443 0.48443 0.25450 1.00000
  O2 O 0.72993 0.22993 0.74550 1.00000
  O3 O 0.01557 0.51557 0.74550 1.00000
  O4 O 0.22993 0.01557 0.74550 1.00000
  O5 O 0.51557 0.72993 0.74550 1.00000
  O6 O 0.77007 0.98443 0.25450 1.00000
  O7 O 0.48443 0.27007 0.25450 1.00000
  O8 O 0.27007 0.77007 0.25450 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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