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LaSmF6

Alexandria ALEX

Alex-ID: agm071248038 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
LaSmF6
Alex-ID
agm071248038
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,213.07
ų
Cell a
10.6650
Å
Cell b
10.6650
Å
Cell c
10.6650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmF6
La
4.00 · 12.5%
Sm
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2110
eV/atom
Formation energy
-4.2807
eV/atom
Corrected total energy
-209.6784
eV
Raw total energy
-209.6784
eV

Electronic Structure

Indirect band gap
6.6093
eV
Direct band gap
6.6093
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0457
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

SmF3 LaF3

Computed at

2024-08-06 18:03:45.392649

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: agm071248038).

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 agm071248038
data_agm071248038
_cell_length_a     10.66504
_cell_length_b     10.66504
_cell_length_c     10.66504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1213.07469
_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 0.12500 0.12500 0.12500 1.00000
  La2 La 0.37500 0.87500 0.62500 1.00000
  La3 La 0.87500 0.62500 0.37500 1.00000
  La4 La 0.62500 0.37500 0.87500 1.00000
  Sm1 Sm 0.62500 0.62500 0.62500 1.00000
  Sm2 Sm 0.87500 0.37500 0.12500 1.00000
  Sm3 Sm 0.37500 0.12500 0.87500 1.00000
  Sm4 Sm 0.12500 0.87500 0.37500 1.00000
  F1 F 0.91485 0.84187 0.37618 1.00000
  F2 F 0.58515 0.15813 0.87618 1.00000
  F3 F 0.08515 0.34187 0.12382 1.00000
  F4 F 0.41485 0.65813 0.62382 1.00000
  F5 F 0.37618 0.91485 0.84187 1.00000
  F6 F 0.87618 0.58515 0.15813 1.00000
  F7 F 0.12382 0.08515 0.34187 1.00000
  F8 F 0.62382 0.41485 0.65813 1.00000
  F9 F 0.84187 0.37618 0.91485 1.00000
  F10 F 0.15813 0.87618 0.58515 1.00000
  F11 F 0.34187 0.12382 0.08515 1.00000
  F12 F 0.65813 0.62382 0.41485 1.00000
  F13 F 0.09187 0.66485 0.37382 1.00000
  F14 F 0.40813 0.33515 0.87382 1.00000
  F15 F 0.59187 0.83515 0.62618 1.00000
  F16 F 0.90813 0.16485 0.12618 1.00000
  F17 F 0.16485 0.12618 0.90813 1.00000
  F18 F 0.83515 0.62618 0.59187 1.00000
  F19 F 0.33515 0.87382 0.40813 1.00000
  F20 F 0.66485 0.37382 0.09187 1.00000
  F21 F 0.62618 0.59187 0.83515 1.00000
  F22 F 0.12618 0.90813 0.16485 1.00000
  F23 F 0.37382 0.09187 0.66485 1.00000
  F24 F 0.87382 0.40813 0.33515 1.00000
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