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La3Dy(ThP3)2

Alexandria ALEX

Alex-ID: agm034875022 · Space group: C2/m (#12)

Basic Information

Formula
La3Dy(ThP3)2
Alex-ID
agm034875022
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.90
ų
Cell a
9.3663
Å
Cell b
9.3663
Å
Cell c
8.3785
Å
α angle
76.73
°
β angle
103.27
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy(ThP3)2
La
3.00 · 25.0%
Dy
1.00 · 8.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.5939
eV/atom
Corrected total energy
-85.8168
eV
Raw total energy
-85.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
2.8374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Dy3ThP4 LaTh4P5 La2ThP3

Computed at

2025-01-16 00:32:27

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: agm034875022).

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 agm034875022
data_agm034875022
_cell_length_a     9.36631
_cell_length_b     9.36631
_cell_length_c     8.37851
_cell_angle_alpha  76.73082
_cell_angle_beta   103.26918
_cell_angle_gamma  154.20100
_cell_volume       310.90035
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83390 0.16610 0.16533 1.00000
  La3 La 0.16610 0.83390 0.83467 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.83502 0.16498 0.66982 1.00000
  Th2 Th 0.16498 0.83502 0.33018 1.00000
  P1 P 0.33701 0.66299 0.91233 1.00000
  P2 P 0.66917 0.33083 0.57758 1.00000
  P3 P 0.66299 0.33701 0.08767 1.00000
  P4 P 0.00186 0.99814 0.24137 1.00000
  P5 P 0.99814 0.00186 0.75863 1.00000
  P6 P 0.33083 0.66917 0.42242 1.00000
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