Navigation

HEAS Data Platform · Materials Science Database

LiCaPm

Alexandria ALEX

Alex-ID: agm005686566 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCaPm
Alex-ID
agm005686566
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.10
ų
Cell a
5.8108
Å
Cell b
3.5968
Å
Cell c
9.9921
Å
α angle
90.00
°
β angle
115.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaPm
Li
2.00 · 33.3%
Ca
2.00 · 33.3%
Pm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-17.0788
eV
Raw total energy
-17.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0836
eV
DOS at Fermi level
4.8380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2224_spg11

Decomposition

Li2Ca Ca Pm

Computed at

2023-06-17 18:16:46.470750

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: agm005686566).

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 agm005686566
data_agm005686566
_cell_length_a     5.81084
_cell_length_b     3.59678
_cell_length_c     9.99211
_cell_angle_alpha  90.00000
_cell_angle_beta   115.11155
_cell_angle_gamma  90.00000
_cell_volume       189.09928
_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 0.00212 0.25000 0.62510 1.00000
  Li2 Li 0.99788 0.75000 0.37490 1.00000
  Ca1 Ca 0.46167 0.25000 0.30944 1.00000
  Ca2 Ca 0.53833 0.75000 0.69056 1.00000
  Pm1 Pm 0.79061 0.25000 0.05642 1.00000
  Pm2 Pm 0.20939 0.75000 0.94358 1.00000
Get direct link