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La2Pm3P4

Alexandria ALEX

Alex-ID: agm005689924 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm3P4
Alex-ID
agm005689924
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.84
ų
Cell a
4.1446
Å
Cell b
7.1701
Å
Cell c
9.3604
Å
α angle
74.87
°
β angle
77.21
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3P4
La
2.00 · 22.2%
Pm
3.00 · 33.3%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.4006
eV/atom
Corrected total energy
-58.3520
eV
Raw total energy
-58.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
4.6723
Total magnetisation
0.7862
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pm6P5 La6P5 Pm

Computed at

2023-06-27 23:14:19.879764

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: agm005689924).

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 agm005689924
data_agm005689924
_cell_length_a     4.14458
_cell_length_b     7.17006
_cell_length_c     9.36036
_cell_angle_alpha  74.87403
_cell_angle_beta   77.20932
_cell_angle_gamma  73.20071
_cell_volume       253.83680
_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 0.60295 0.18569 0.60842 1.00000
  La2 La 0.39705 0.81431 0.39158 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.20722 0.40074 0.18481 1.00000
  Pm3 Pm 0.79278 0.59926 0.81519 1.00000
  P1 P 0.79796 0.10451 0.29957 1.00000
  P2 P 0.20204 0.89549 0.70043 1.00000
  P3 P 0.39948 0.30182 0.89922 1.00000
  P4 P 0.60052 0.69818 0.10078 1.00000
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