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LaCo3P2

Alexandria ALEX

Alex-ID: agm005809201 · Space group: C2/m (#12)

Basic Information

Formula
LaCo3P2
Alex-ID
agm005809201
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.15
ų
Cell a
3.7222
Å
Cell b
7.9190
Å
Cell c
9.2780
Å
α angle
104.26
°
β angle
90.00
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCo3P2
La
3.00 · 16.7%
Co
9.00 · 50.0%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.8116
eV/atom
Corrected total energy
-125.9649
eV
Raw total energy
-125.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
11.6440
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

AB2C3_2469_spg12

Decomposition

LaCo5P3 Co LaP

Computed at

2023-08-24 06:56:54.557573

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: agm005809201).

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 agm005809201
data_agm005809201
_cell_length_a     3.72217
_cell_length_b     7.91897
_cell_length_c     9.27804
_cell_angle_alpha  104.25581
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59256
_cell_volume       257.14527
_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 0.15275 0.30550 0.70825 1.00000
  La2 La 0.84725 0.69450 0.29175 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.05610 0.11220 0.34798 1.00000
  Co2 Co 0.94390 0.88780 0.65202 1.00000
  Co3 Co 0.21983 0.43966 0.39714 1.00000
  Co4 Co 0.78017 0.56034 0.60286 1.00000
  Co5 Co 0.63246 0.26492 0.21893 1.00000
  Co6 Co 0.36754 0.73508 0.78107 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.31306 0.62613 0.01785 1.00000
  Co9 Co 0.68694 0.37387 0.98215 1.00000
  P1 P 0.19785 0.39570 0.13174 1.00000
  P2 P 0.80215 0.60430 0.86826 1.00000
  P3 P 0.48536 0.97073 0.24438 1.00000
  P4 P 0.51464 0.02927 0.75562 1.00000
  P5 P 0.35610 0.71220 0.54318 1.00000
  P6 P 0.64390 0.28780 0.45682 1.00000
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