Navigation

HEAS Data Platform · Materials Science Database

LaNd2(ThP2)3

Alexandria ALEX

Alex-ID: agm030787159 · Space group: C2/m (#12)

Basic Information

Formula
LaNd2(ThP2)3
Alex-ID
agm030787159
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.62
ų
Cell a
9.3255
Å
Cell b
9.3255
Å
Cell c
8.3380
Å
α angle
77.12
°
β angle
102.88
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(ThP2)3
La
1.00 · 8.3%
Nd
2.00 · 16.7%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.5747
eV/atom
Corrected total energy
-88.0951
eV
Raw total energy
-88.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

La3Nd(ThP3)2 Nd2ThP3 LaTh4P5

Computed at

2025-01-24 22:42:46

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: agm030787159).

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 agm030787159
data_agm030787159
_cell_length_a     9.32551
_cell_length_b     9.32551
_cell_length_c     8.33796
_cell_angle_alpha  77.12420
_cell_angle_beta   102.87580
_cell_angle_gamma  154.16466
_cell_volume       307.62492
_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 0.00000 1.00000
  Nd1 Nd 0.83263 0.16737 0.66540 1.00000
  Nd2 Nd 0.16737 0.83263 0.33460 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.83334 0.16666 0.16756 1.00000
  Th3 Th 0.16666 0.83334 0.83244 1.00000
  P1 P 0.33103 0.66897 0.91900 1.00000
  P2 P 0.66559 0.33441 0.58592 1.00000
  P3 P 0.66897 0.33103 0.08100 1.00000
  P4 P 0.99906 0.00094 0.25575 1.00000
  P5 P 0.00094 0.99906 0.74425 1.00000
  P6 P 0.33441 0.66559 0.41408 1.00000
Get direct link