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LaCu2P2(SeO2)2

Alexandria ALEX

Alex-ID: agm002298178 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaCu2P2(SeO2)2
Alex-ID
agm002298178
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.09
ų
Cell a
4.1651
Å
Cell b
4.1651
Å
Cell c
11.4454
Å
α angle
94.92
°
β angle
94.92
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu2P2(SeO2)2
O
4.00 · 36.4%
P
2.00 · 18.2%
Cu
2.00 · 18.2%
Se
2.00 · 18.2%
La
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-1.7294
eV/atom
Corrected total energy
-69.9049
eV
Raw total energy
-67.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

CuSe CuP2 Cu3PSe4 LaPO4

Computed at

2018-10-25 10:47:20

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: agm002298178).

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 agm002298178
data_agm002298178
_cell_length_a     4.16515
_cell_length_b     4.16513
_cell_length_c     11.44541
_cell_angle_alpha  94.91614
_cell_angle_beta   94.91544
_cell_angle_gamma  89.09806
_cell_volume       197.09415
_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
  O1 O 0.54980 0.13215 0.12074 1.00000
  O2 O 0.86787 0.45021 0.87926 1.00000
  O3 O 0.13214 0.54981 0.12074 1.00000
  O4 O 0.45021 0.86787 0.87926 1.00000
  P1 P 0.55033 0.55034 0.80352 1.00000
  P2 P 0.44968 0.44967 0.19648 1.00000
  Cu1 Cu 0.26835 0.73164 0.50000 1.00000
  Cu2 Cu 0.73164 0.26836 0.50000 1.00000
  Se1 Se 0.78678 0.78679 0.61829 1.00000
  Se2 Se 0.21321 0.21321 0.38171 1.00000
  La1 La 0.00000 0.00001 0.00000 1.00000
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