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HEAS Data Platform · Materials Science Database

La4As3F

Alexandria ALEX

Alex-ID: agm006040503 · Space group: Cmmm (#65)

Basic Information

Formula
La4As3F
Alex-ID
agm006040503
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.99
ų
Cell a
4.3019
Å
Cell b
7.3595
Å
Cell c
7.3595
Å
α angle
70.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4As3F
As
3.00 · 37.5%
F
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.8645
eV/atom
Corrected total energy
-49.9945
eV
Raw total energy
-49.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.7056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

La LaAs LaF3

Computed at

2023-09-24 16:46:09.879650

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: agm006040503).

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 agm006040503
data_agm006040503
_cell_length_a     4.30192
_cell_length_b     7.35945
_cell_length_c     7.35947
_cell_angle_alpha  70.76492
_cell_angle_beta   90.00020
_cell_angle_gamma  89.99981
_cell_volume       219.99209
_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
  As1 As 0.49982 0.99970 0.50040 1.00000
  As2 As 0.99994 0.00013 0.00009 1.00000
  As3 As 0.99994 0.50001 0.49995 1.00000
  F1 F 0.50051 0.50168 0.99833 1.00000
  La1 La 0.99979 0.75398 0.74611 1.00000
  La2 La 0.49995 0.74706 0.24693 1.00000
  La3 La 0.99977 0.24519 0.25490 1.00000
  La4 La 0.49995 0.25319 0.75306 1.00000
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