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Nd2ThP3

Alexandria ALEX

Alex-ID: agm017648426 · Space group: C2/m (#12)

Basic Information

Formula
Nd2ThP3
Alex-ID
agm017648426
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.28
ų
Cell a
7.2095
Å
Cell b
7.2095
Å
Cell c
7.1967
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThP3
Nd
4.00 · 33.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5722
eV/atom
Corrected total energy
-85.2605
eV
Raw total energy
-85.2605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
2.3925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Nd2ThP3

Computed at

2025-01-15 23:37:42

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: agm017648426).

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 agm017648426
data_agm017648426
_cell_length_a     7.20945
_cell_length_b     7.20945
_cell_length_c     7.19675
_cell_angle_alpha  80.40959
_cell_angle_beta   99.59041
_cell_angle_gamma  59.95701
_cell_volume       305.27570
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.83429 0.83429 0.50000 1.00000
  Nd4 Nd 0.16571 0.16571 0.50000 1.00000
  Th1 Th 0.66689 0.66689 0.00000 1.00000
  Th2 Th 0.33311 0.33311 0.00000 1.00000
  P1 P 0.74544 0.25456 0.24652 1.00000
  P2 P 0.25456 0.74544 0.75348 1.00000
  P3 P 0.08224 0.58135 0.24639 1.00000
  P4 P 0.41865 0.91776 0.24639 1.00000
  P5 P 0.58135 0.08224 0.75361 1.00000
  P6 P 0.91776 0.41865 0.75361 1.00000
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