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Nd2Y(ThAs2)3

Alexandria ALEX

Alex-ID: agm034502181 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y(ThAs2)3
Alex-ID
agm034502181
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.24
ų
Cell a
9.4873
Å
Cell b
9.4873
Å
Cell c
8.4669
Å
α angle
76.83
°
β angle
103.17
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y(ThAs2)3
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.4728
eV/atom
Corrected total energy
-83.8460
eV
Raw total energy
-83.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdThAs2 NdTh4As5 Y3ThAs4

Computed at

2025-02-04 08:02:05

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: agm034502181).

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 agm034502181
data_agm034502181
_cell_length_a     9.48727
_cell_length_b     9.48727
_cell_length_c     8.46690
_cell_angle_alpha  76.82640
_cell_angle_beta   103.17360
_cell_angle_gamma  154.13518
_cell_volume       323.24473
_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 0.16744 0.83256 0.33642 1.00000
  Nd2 Nd 0.83256 0.16744 0.66358 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83388 0.16612 0.17013 1.00000
  Th3 Th 0.16612 0.83388 0.82987 1.00000
  As1 As 0.33605 0.66395 0.41605 1.00000
  As2 As 0.33342 0.66658 0.91853 1.00000
  As3 As 0.66395 0.33605 0.58395 1.00000
  As4 As 0.00021 0.99979 0.74661 1.00000
  As5 As 0.99979 0.00021 0.25339 1.00000
  As6 As 0.66658 0.33342 0.08147 1.00000
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