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HEAS Data Platform · Materials Science Database

La3PmNi3

Alexandria ALEX

Alex-ID: agm003545075 · Space group: C2/m (#12)

Basic Information

Formula
La3PmNi3
Alex-ID
agm003545075
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.75
ų
Cell a
6.9896
Å
Cell b
6.9896
Å
Cell c
7.1992
Å
α angle
92.92
°
β angle
92.92
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PmNi3
La
6.00 · 42.9%
Pm
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-77.1727
eV
Raw total energy
-77.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.8157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

La3Ni4 LaPm Pm

Computed at

2022-04-25 23:17:46.406423

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: agm003545075).

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 agm003545075
data_agm003545075
_cell_length_a     6.98956
_cell_length_b     6.98956
_cell_length_c     7.19918
_cell_angle_alpha  92.91561
_cell_angle_beta   92.91561
_cell_angle_gamma  94.26779
_cell_volume       349.75093
_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 0.67030 0.67030 0.37832 1.00000
  La2 La 0.18783 0.81217 0.50000 1.00000
  La3 La 0.81217 0.18783 0.50000 1.00000
  La4 La 0.25774 0.74226 0.00000 1.00000
  La5 La 0.74226 0.25774 0.00000 1.00000
  La6 La 0.32970 0.32970 0.62168 1.00000
  Pm1 Pm 0.75992 0.75992 0.87534 1.00000
  Pm2 Pm 0.24008 0.24008 0.12466 1.00000
  Ni1 Ni 0.94224 0.94224 0.20097 1.00000
  Ni2 Ni 0.02114 0.44457 0.80046 1.00000
  Ni3 Ni 0.44457 0.02114 0.80046 1.00000
  Ni4 Ni 0.97886 0.55543 0.19954 1.00000
  Ni5 Ni 0.55543 0.97886 0.19954 1.00000
  Ni6 Ni 0.05776 0.05776 0.79903 1.00000
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