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NdDy(ThAs2)2

Alexandria ALEX

Alex-ID: agm032123780 · Space group: Imma (#74)

Basic Information

Formula
NdDy(ThAs2)2
Alex-ID
agm032123780
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
426.99
ų
Cell a
8.4527
Å
Cell b
8.4527
Å
Cell c
8.4527
Å
α angle
120.08
°
β angle
119.94
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy(ThAs2)2
Nd
2.00 · 12.5%
Dy
2.00 · 12.5%
Th
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.4652
eV/atom
Corrected total energy
-109.0809
eV
Raw total energy
-109.0809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.0761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdThAs2 NdTh4As5 Dy3ThAs4

Computed at

2025-03-02 06:22:46

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: agm032123780).

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 agm032123780
data_agm032123780
_cell_length_a     8.45265
_cell_length_b     8.45265
_cell_length_c     8.45265
_cell_angle_alpha  120.07592
_cell_angle_beta   119.93894
_cell_angle_gamma  89.98717
_cell_volume       426.98705
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Th4 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74943 0.74777 0.00166 1.00000
  As2 As 0.24610 0.74777 0.49834 1.00000
  As3 As 0.75390 0.25223 0.50166 1.00000
  As4 As 0.25057 0.25223 0.99834 1.00000
  As5 As 0.24926 0.25384 0.50458 1.00000
  As6 As 0.24926 0.74468 0.99542 1.00000
  As7 As 0.75074 0.25532 0.00458 1.00000
  As8 As 0.75074 0.74616 0.49542 1.00000
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