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La4ThP5

Alexandria ALEX

Alex-ID: agm060051664 · Space group: Immm (#71)

Basic Information

Formula
La4ThP5
Alex-ID
agm060051664
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.25
ų
Cell a
11.2403
Å
Cell b
11.2403
Å
Cell c
11.2403
Å
α angle
158.24
°
β angle
149.07
°
γ angle
38.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ThP5
La
4.00 · 40.0%
Th
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.5917
eV/atom
Corrected total energy
-70.0982
eV
Raw total energy
-70.0982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

La3ThP4 La5ThP6

Computed at

2024-10-16 08:48:44.318090

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: agm060051664).

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 agm060051664
data_agm060051664
_cell_length_a     11.24033
_cell_length_b     11.24033
_cell_length_c     11.24033
_cell_angle_alpha  158.23927
_cell_angle_beta   149.06722
_cell_angle_gamma  38.13935
_cell_volume       270.25373
_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 0.60085 0.60085 0.00000 1.00000
  La2 La 0.20006 0.20006 0.00000 1.00000
  La3 La 0.79994 0.79994 0.00000 1.00000
  La4 La 0.39915 0.39915 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.90477 0.40477 0.50000 1.00000
  P2 P 0.70046 0.20046 0.50000 1.00000
  P3 P 0.29954 0.79954 0.50000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  P5 P 0.09523 0.59523 0.50000 1.00000
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