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La2Ce(PmSb2)3

Alexandria ALEX

Alex-ID: agm040116488 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce(PmSb2)3
Alex-ID
agm040116488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.89
ų
Cell a
7.8629
Å
Cell b
7.8629
Å
Cell c
7.8625
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(PmSb2)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.1961
eV/atom
Corrected total energy
-69.1287
eV
Raw total energy
-69.1287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.2640
Total magnetisation
0.6720
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3Ce(PmSb3)2 CePm5Sb6

Computed at

2024-11-29 18:20:00.665861

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: agm040116488).

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 agm040116488
data_agm040116488
_cell_length_a     7.86293
_cell_length_b     7.86293
_cell_length_c     7.86255
_cell_angle_alpha  80.39889
_cell_angle_beta   99.60111
_cell_angle_gamma  60.00509
_cell_volume       396.89309
_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
  La1 La 0.33385 0.33385 0.50000 1.00000
  La2 La 0.66615 0.66615 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.16820 0.16820 0.00000 1.00000
  Pm2 Pm 0.83180 0.83180 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.41281 0.91561 0.75341 1.00000
  Sb2 Sb 0.24347 0.75653 0.24596 1.00000
  Sb3 Sb 0.58719 0.08439 0.24659 1.00000
  Sb4 Sb 0.08439 0.58719 0.75341 1.00000
  Sb5 Sb 0.75653 0.24347 0.75404 1.00000
  Sb6 Sb 0.91561 0.41281 0.24659 1.00000
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