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NdY2(ThAs2)3

Alexandria ALEX

Alex-ID: agm027656170 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(ThAs2)3
Alex-ID
agm027656170
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.82
ų
Cell a
9.4294
Å
Cell b
9.4294
Å
Cell c
8.4137
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(ThAs2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4750
eV/atom
Corrected total energy
-85.5624
eV
Raw total energy
-85.5624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdThAs2 NdTh4As5 Y3ThAs4

Computed at

2025-03-25 04:25:38

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: agm027656170).

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 agm027656170
data_agm027656170
_cell_length_a     9.42943
_cell_length_b     9.42943
_cell_length_c     8.41369
_cell_angle_alpha  76.96680
_cell_angle_beta   103.03320
_cell_angle_gamma  154.10725
_cell_volume       317.81834
_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
  Y1 Y 0.16705 0.83295 0.33609 1.00000
  Y2 Y 0.83295 0.16705 0.66391 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83398 0.16602 0.17126 1.00000
  Th3 Th 0.16602 0.83398 0.82874 1.00000
  As1 As 0.33110 0.66890 0.42013 1.00000
  As2 As 0.33283 0.66717 0.91262 1.00000
  As3 As 0.66890 0.33110 0.57987 1.00000
  As4 As 0.99820 0.00180 0.75069 1.00000
  As5 As 0.00180 0.99820 0.24931 1.00000
  As6 As 0.66717 0.33283 0.08738 1.00000
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