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Li2PmInBr6

Alexandria ALEX

Alex-ID: agm004955729 · Space group: R3 (#146)

Basic Information

Formula
Li2PmInBr6
Alex-ID
agm004955729
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
310.74
ų
Cell a
7.3469
Å
Cell b
7.3454
Å
Cell c
7.8880
Å
α angle
62.24
°
β angle
62.23
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmInBr6
Li
2.00 · 20.0%
Pm
1.00 · 10.0%
In
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.4643
eV/atom
Corrected total energy
-36.0282
eV
Raw total energy
-36.0282
eV

Electronic Structure

Indirect band gap
3.1473
eV
Direct band gap
3.2294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PmIn2Br5 LiBr PmBr3

Computed at

2022-07-25 06:30:47.781381

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: agm004955729).

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 agm004955729
data_agm004955729
_cell_length_a     7.34693
_cell_length_b     7.34536
_cell_length_c     7.88805
_cell_angle_alpha  62.24135
_cell_angle_beta   62.23320
_cell_angle_gamma  59.98228
_cell_volume       310.74076
_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 0.51540 0.51546 0.45372 1.00000
  Li2 Li 0.00979 0.00978 0.97117 1.00000
  Pm1 Pm 0.32002 0.31985 0.04026 1.00000
  In1 In 0.80181 0.80186 0.59375 1.00000
  Br1 Br 0.60616 0.25596 0.23577 1.00000
  Br2 Br 0.25578 0.90223 0.23578 1.00000
  Br3 Br 0.90228 0.60618 0.23568 1.00000
  Br4 Br 0.33847 0.74263 0.74968 1.00000
  Br5 Br 0.74268 0.16907 0.74970 1.00000
  Br6 Br 0.16920 0.33858 0.74969 1.00000
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