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La4P3Se

Alexandria ALEX

Alex-ID: agm058907013 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La4P3Se
Alex-ID
agm058907013
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
449.34
ų
Cell a
4.2699
Å
Cell b
4.2699
Å
Cell c
28.4577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4P3Se
La
8.00 · 50.0%
P
6.00 · 37.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.7121
eV/atom
Corrected total energy
-106.2542
eV
Raw total energy
-106.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0812
eV
DOS at Fermi level
5.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

La4P3Se

Computed at

2025-02-28 15:24:46

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: agm058907013).

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 agm058907013
data_agm058907013
_cell_length_a     4.26993
_cell_length_b     4.26993
_cell_length_c     28.45774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       449.33668
_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 0.66667 0.33333 0.94047 1.00000
  La2 La 0.33333 0.66667 0.05953 1.00000
  La3 La 0.33333 0.66667 0.44047 1.00000
  La4 La 0.66667 0.33333 0.55953 1.00000
  La5 La 0.00000 0.00000 0.82103 1.00000
  La6 La 0.00000 0.00000 0.17897 1.00000
  La7 La 0.00000 0.00000 0.32103 1.00000
  La8 La 0.00000 0.00000 0.67897 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.33333 0.66667 0.87619 1.00000
  P4 P 0.66667 0.33333 0.12381 1.00000
  P5 P 0.66667 0.33333 0.37619 1.00000
  P6 P 0.33333 0.66667 0.62381 1.00000
  Se1 Se 0.66667 0.33333 0.75000 1.00000
  Se2 Se 0.33333 0.66667 0.25000 1.00000
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