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La3U(CoP)8

Alexandria ALEX

Alex-ID: agm021008759 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La3U(CoP)8
Alex-ID
agm021008759
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
308.28
ų
Cell a
3.7804
Å
Cell b
3.7804
Å
Cell c
21.5705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3U(CoP)8
La
3.00 · 15.0%
U
1.00 · 5.0%
Co
8.00 · 40.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.9451
eV/atom
Corrected total energy
-145.2426
eV
Raw total energy
-145.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.1311
Total magnetisation
5.6280
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

La(CoP)2 U(CoP)2

Computed at

2024-12-19 07:08:37.385851

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: agm021008759).

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 agm021008759
data_agm021008759
_cell_length_a     3.78043
_cell_length_b     3.78043
_cell_length_c     21.57054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.27788
_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 0.00000 0.00000 0.23924 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.76076 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.11134 1.00000
  Co2 Co 0.00000 0.50000 0.37009 1.00000
  Co3 Co 0.50000 0.00000 0.62991 1.00000
  Co4 Co 0.00000 0.50000 0.88866 1.00000
  Co5 Co 0.00000 0.50000 0.11134 1.00000
  Co6 Co 0.50000 0.00000 0.37009 1.00000
  Co7 Co 0.00000 0.50000 0.62991 1.00000
  Co8 Co 0.50000 0.00000 0.88866 1.00000
  P1 P 0.00000 0.00000 0.05559 1.00000
  P2 P 0.50000 0.50000 0.31651 1.00000
  P3 P 0.00000 0.00000 0.57612 1.00000
  P4 P 0.50000 0.50000 0.83431 1.00000
  P5 P 0.50000 0.50000 0.16569 1.00000
  P6 P 0.00000 0.00000 0.42388 1.00000
  P7 P 0.50000 0.50000 0.68349 1.00000
  P8 P 0.00000 0.00000 0.94441 1.00000
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