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HEAS Data Platform · Materials Science Database

La5Ti3(Co4P3)4

Alexandria ALEX

Alex-ID: agm017241760 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La5Ti3(Co4P3)4
Alex-ID
agm017241760
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
498.89
ų
Cell a
12.3597
Å
Cell b
12.3597
Å
Cell c
3.7709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ti3(Co4P3)4
La
5.00 · 13.9%
Ti
3.00 · 8.3%
Co
16.00 · 44.4%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9482
eV/atom
Corrected total energy
-261.3568
eV
Raw total energy
-261.3569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

La5Ti3(Co4P3)4

Computed at

2024-08-24 23:44:49.414124

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: agm017241760).

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 agm017241760
data_agm017241760
_cell_length_a     12.35975
_cell_length_b     12.35975
_cell_length_c     3.77095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       498.88520
_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 0.81426 0.00000 0.50000 1.00000
  La2 La 0.18574 0.18574 0.50000 1.00000
  La3 La 0.00000 0.81426 0.50000 1.00000
  La4 La 0.66667 0.33333 0.00000 1.00000
  La5 La 0.33333 0.66667 0.00000 1.00000
  Ti1 Ti 0.43541 0.00000 0.00000 1.00000
  Ti2 Ti 0.56459 0.56459 0.00000 1.00000
  Ti3 Ti 0.00000 0.43541 0.00000 1.00000
  Co1 Co 0.28358 0.00000 0.50000 1.00000
  Co2 Co 0.71642 0.71642 0.50000 1.00000
  Co3 Co 0.00000 0.28358 0.50000 1.00000
  Co4 Co 0.82245 0.19965 0.00000 1.00000
  Co5 Co 0.37721 0.17755 0.00000 1.00000
  Co6 Co 0.80035 0.62279 0.00000 1.00000
  Co7 Co 0.19965 0.82245 0.00000 1.00000
  Co8 Co 0.17755 0.37721 0.00000 1.00000
  Co9 Co 0.62279 0.80035 0.00000 1.00000
  Co10 Co 0.64243 0.12318 0.50000 1.00000
  Co11 Co 0.48075 0.35757 0.50000 1.00000
  Co12 Co 0.87682 0.51925 0.50000 1.00000
  Co13 Co 0.12318 0.64243 0.50000 1.00000
  Co14 Co 0.35757 0.48075 0.50000 1.00000
  Co15 Co 0.51925 0.87682 0.50000 1.00000
  Co16 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.18447 0.00000 0.00000 1.00000
  P2 P 0.81553 0.81553 0.00000 1.00000
  P3 P 0.00000 0.18447 0.00000 1.00000
  P4 P 0.83525 0.31044 0.50000 1.00000
  P5 P 0.47519 0.16475 0.50000 1.00000
  P6 P 0.68956 0.52481 0.50000 1.00000
  P7 P 0.31044 0.83525 0.50000 1.00000
  P8 P 0.16475 0.47519 0.50000 1.00000
  P9 P 0.52481 0.68956 0.50000 1.00000
  P10 P 0.63340 0.00000 0.00000 1.00000
  P11 P 0.36660 0.36660 0.00000 1.00000
  P12 P 0.00000 0.63340 0.00000 1.00000
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