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CsLi2PmSb2

Alexandria ALEX

Alex-ID: agm046000704 · Space group: P-3m1 (#164)

Basic Information

Formula
CsLi2PmSb2
Alex-ID
agm046000704
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
189.82
ų
Cell a
4.7878
Å
Cell b
4.7878
Å
Cell c
9.5619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2PmSb2
Cs
1.00 · 16.7%
Li
2.00 · 33.3%
Pm
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.7735
eV/atom
Corrected total energy
-22.3203
eV
Raw total energy
-22.3203
eV

Electronic Structure

Indirect band gap
0.5760
eV
Direct band gap
0.8830
eV
DOS at Fermi level
-0.0622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

CsLi2Sb PmSb

Computed at

2024-11-15 05:19:31.847709

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: agm046000704).

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 agm046000704
data_agm046000704
_cell_length_a     4.78779
_cell_length_b     4.78779
_cell_length_c     9.56191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.82175
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.33333 0.66667 0.69151 1.00000
  Li2 Li 0.66667 0.33333 0.30849 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.31382 1.00000
  Sb2 Sb 0.66667 0.33333 0.68618 1.00000
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