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La3Ce(PmSb3)2

Alexandria ALEX

Alex-ID: agm031806402 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(PmSb3)2
Alex-ID
agm031806402
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.05
ų
Cell a
10.1964
Å
Cell b
10.1964
Å
Cell c
9.1294
Å
α angle
77.10
°
β angle
77.10
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(PmSb3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Pm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.2095
eV/atom
Corrected total energy
-69.4656
eV
Raw total energy
-69.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.5896
Total magnetisation
0.6781
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La3Ce(PmSb3)2

Computed at

2024-11-13 14:27:23.827277

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: agm031806402).

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 agm031806402
data_agm031806402
_cell_length_a     10.19638
_cell_length_b     10.19638
_cell_length_c     9.12943
_cell_angle_alpha  77.09620
_cell_angle_beta   77.09620
_cell_angle_gamma  25.86449
_cell_volume       403.04665
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.16612 0.16612 0.16721 1.00000
  La3 La 0.83388 0.83388 0.83279 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.16859 0.16859 0.66557 1.00000
  Pm2 Pm 0.83141 0.83141 0.33443 1.00000
  Sb1 Sb 0.66545 0.66545 0.42182 1.00000
  Sb2 Sb 0.33301 0.33301 0.08798 1.00000
  Sb3 Sb 0.33455 0.33455 0.57818 1.00000
  Sb4 Sb 0.99749 0.99749 0.25738 1.00000
  Sb5 Sb 0.00251 0.00251 0.74262 1.00000
  Sb6 Sb 0.66699 0.66699 0.91202 1.00000
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