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SrLa3(CeSb3)2

Alexandria ALEX

Alex-ID: agm034685139 · Space group: C2/m (#12)

Basic Information

Formula
SrLa3(CeSb3)2
Alex-ID
agm034685139
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.33
ų
Cell a
10.2864
Å
Cell b
10.2864
Å
Cell c
9.2175
Å
α angle
76.98
°
β angle
76.98
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3(CeSb3)2
Sr
1.00 · 8.3%
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.1380
eV/atom
Corrected total energy
-66.7295
eV
Raw total energy
-66.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.2061
Total magnetisation
0.9456
μB

Additional Information

Prototype ID

AB2C3D6_381_spg12

Decomposition

SrCeSb2 La4CeSb5 SrCe2Sb3

Computed at

2024-08-25 00:04:59.533362

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: agm034685139).

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 agm034685139
data_agm034685139
_cell_length_a     10.28643
_cell_length_b     10.28643
_cell_length_c     9.21747
_cell_angle_alpha  76.97659
_cell_angle_beta   76.97659
_cell_angle_gamma  25.89068
_cell_volume       414.33155
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16470 0.16470 0.66875 1.00000
  La3 La 0.83530 0.83530 0.33125 1.00000
  Ce1 Ce 0.16493 0.16493 0.16708 1.00000
  Ce2 Ce 0.83507 0.83507 0.83292 1.00000
  Sb1 Sb 0.67233 0.67233 0.92062 1.00000
  Sb2 Sb 0.33211 0.33211 0.58998 1.00000
  Sb3 Sb 0.32767 0.32767 0.07938 1.00000
  Sb4 Sb 0.99693 0.99693 0.74501 1.00000
  Sb5 Sb 0.00307 0.00307 0.25499 1.00000
  Sb6 Sb 0.66789 0.66789 0.41002 1.00000
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