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La2Th(CoP)2

Alexandria ALEX

Alex-ID: agm024221591 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Th(CoP)2
Alex-ID
agm024221591
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.31
ų
Cell a
11.8109
Å
Cell b
11.8109
Å
Cell c
11.8109
Å
α angle
19.49
°
β angle
19.49
°
γ angle
19.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th(CoP)2
La
2.00 · 28.6%
Th
1.00 · 14.3%
Co
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.9258
eV/atom
Corrected total energy
-48.8249
eV
Raw total energy
-48.8249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7026
Total magnetisation
0.7008
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Th2Co17 LaP ThCo

Computed at

2025-05-07 20:07:53

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: agm024221591).

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 agm024221591
data_agm024221591
_cell_length_a     11.81085
_cell_length_b     11.81085
_cell_length_c     11.81085
_cell_angle_alpha  19.48660
_cell_angle_beta   19.48660
_cell_angle_gamma  19.48660
_cell_volume       160.30829
_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 0.88922 0.88922 0.88922 1.00000
  La2 La 0.11078 0.11078 0.11078 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.39469 0.39469 0.39469 1.00000
  Co2 Co 0.60531 0.60531 0.60531 1.00000
  P1 P 0.27888 0.27888 0.27888 1.00000
  P2 P 0.72112 0.72112 0.72112 1.00000
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