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NdY2(ThP2)3

Alexandria ALEX

Alex-ID: agm004630366 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(ThP2)3
Alex-ID
agm004630366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.61
ų
Cell a
7.1269
Å
Cell b
7.1269
Å
Cell c
7.0808
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(ThP2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.5806
eV/atom
Corrected total energy
-91.3921
eV
Raw total energy
-91.3921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NdTh4P5 Y3ThP4 Nd2ThP3

Computed at

2022-06-28 19:46:26.750616

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: agm004630366).

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 agm004630366
data_agm004630366
_cell_length_a     7.12695
_cell_length_b     7.12695
_cell_length_c     7.08079
_cell_angle_alpha  99.67821
_cell_angle_beta   99.67821
_cell_angle_gamma  119.92311
_cell_volume       293.60918
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33293 0.66707 0.00000 1.00000
  Y2 Y 0.66707 0.33293 0.00000 1.00000
  Th1 Th 0.16573 0.83427 0.50000 1.00000
  Th2 Th 0.83427 0.16573 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.91743 0.57895 0.75229 1.00000
  P2 P 0.74354 0.74354 0.24659 1.00000
  P3 P 0.08257 0.42105 0.24771 1.00000
  P4 P 0.57895 0.91743 0.75229 1.00000
  P5 P 0.25646 0.25646 0.75341 1.00000
  P6 P 0.42105 0.08257 0.24771 1.00000
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