Navigation

HEAS Data Platform · Materials Science Database

Ca2La4Pm3

Alexandria ALEX

Alex-ID: agm005663236 · Space group: P-1 (#2)

Basic Information

Formula
Ca2La4Pm3
Alex-ID
agm005663236
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.37
ų
Cell a
6.4816
Å
Cell b
6.4834
Å
Cell c
13.4564
Å
α angle
119.23
°
β angle
103.54
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La4Pm3
Ca
2.00 · 22.2%
La
4.00 · 44.4%
Pm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-37.4026
eV
Raw total energy
-37.4026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

La7Pm LaPm Ca

Computed at

2023-06-26 19:11:14.819566

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: agm005663236).

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 agm005663236
data_agm005663236
_cell_length_a     6.48162
_cell_length_b     6.48339
_cell_length_c     13.45635
_cell_angle_alpha  119.22540
_cell_angle_beta   103.54000
_cell_angle_gamma  119.95054
_cell_volume       331.37408
_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
  Ca1 Ca 0.77915 0.55885 0.33320 1.00000
  Ca2 Ca 0.22085 0.44115 0.66680 1.00000
  La1 La 0.67498 0.35021 0.99993 1.00000
  La2 La 0.32502 0.64979 0.00007 1.00000
  La3 La 0.88488 0.77175 0.67146 1.00000
  La4 La 0.11512 0.22825 0.32854 1.00000
  Pm1 Pm 0.57125 0.11918 0.67122 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.42875 0.88082 0.32878 1.00000
Get direct link