Navigation

HEAS Data Platform · Materials Science Database

Li2Ca4P

Alexandria ALEX

Alex-ID: agm096231322 · Space group: Pm (#6)

Basic Information

Formula
Li2Ca4P
Alex-ID
agm096231322
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
214.43
ų
Cell a
4.2978
Å
Cell b
6.1590
Å
Cell c
8.2549
Å
α angle
78.91
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca4P
Li
2.00 · 28.6%
Ca
4.00 · 57.1%
P
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.3243
eV/atom
Corrected total energy
-19.5155
eV
Raw total energy
-19.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6194_spg38

Decomposition

Li2Ca LiCaP Ca

Computed at

2025-04-10 21:31:13

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: agm096231322).

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 agm096231322
data_agm096231322
_cell_length_a     4.29782
_cell_length_b     6.15899
_cell_length_c     8.25486
_cell_angle_alpha  78.90613
_cell_angle_beta   90.00192
_cell_angle_gamma  89.99354
_cell_volume       214.42502
_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
  Li1 Li 0.92898 0.20176 0.06253 1.00000
  Li2 Li 0.92810 0.42234 0.42294 1.00000
  Ca1 Ca 0.42823 0.39282 0.71989 1.00000
  Ca2 Ca 0.42835 0.97915 0.37181 1.00000
  Ca3 Ca 0.92861 0.89893 0.80053 1.00000
  Ca4 Ca 0.42878 0.56476 0.11566 1.00000
  P1 P 0.42895 0.04025 0.00664 1.00000
Get direct link