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La2(PH3)3

Alexandria ALEX

Alex-ID: agm006201557 · Space group: P1 (#1)

Basic Information

Formula
La2(PH3)3
Alex-ID
agm006201557
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.62
ų
Cell a
7.4282
Å
Cell b
7.3405
Å
Cell c
6.1095
Å
α angle
65.58
°
β angle
115.88
°
γ angle
145.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PH3)3
La
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-59.2662
eV
Raw total energy
-59.2662
eV

Electronic Structure

Indirect band gap
1.0004
eV
Direct band gap
1.1397
eV
DOS at Fermi level
-0.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_892_spg1

Decomposition

La2PH3 PH4 LaP

Computed at

2024-02-02 09:08:07

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: agm006201557).

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 agm006201557
data_agm006201557
_cell_length_a     7.42816
_cell_length_b     7.34049
_cell_length_c     6.10950
_cell_angle_alpha  65.58472
_cell_angle_beta   115.88042
_cell_angle_gamma  145.54739
_cell_volume       168.62168
_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 0.27401 0.69829 0.76396 1.00000
  La2 La 0.63210 0.34400 0.10985 1.00000
  P1 P 0.25456 0.62741 0.28939 1.00000
  P2 P 0.90040 0.96514 0.99271 1.00000
  P3 P 0.57639 0.33127 0.56734 1.00000
  H1 H 0.21889 0.27306 0.09512 1.00000
  H2 H 0.38156 0.53866 0.32122 1.00000
  H3 H 0.55846 0.91949 0.41479 1.00000
  H4 H 0.85479 0.63237 0.68491 1.00000
  H5 H 0.87179 0.10623 0.74870 1.00000
  H6 H 0.15413 0.84679 0.32044 1.00000
  H7 H 0.02994 0.94540 0.89050 1.00000
  H8 H 0.80011 0.20334 0.00706 1.00000
  H9 H 0.49286 0.56854 0.79403 1.00000
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