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Nd2DyThAs4

Alexandria ALEX

Alex-ID: agm018196801 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2DyThAs4
Alex-ID
agm018196801
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.28
ų
Cell a
7.3265
Å
Cell b
7.3265
Å
Cell c
7.3265
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyThAs4
Nd
2.00 · 25.0%
Dy
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.5008
eV/atom
Corrected total energy
-52.1752
eV
Raw total energy
-52.1752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Dy3ThAs4 Nd3ThAs4

Computed at

2025-07-01 16:06:03

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: agm018196801).

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 agm018196801
data_agm018196801
_cell_length_a     7.32649
_cell_length_b     7.32649
_cell_length_c     7.32649
_cell_angle_alpha  131.77709
_cell_angle_beta   131.77709
_cell_angle_gamma  70.58131
_cell_volume       214.27543
_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 0.75000 0.25000 0.50000 1.00000
  Nd2 Nd 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.24898 0.24898 0.00000 1.00000
  As4 As 0.75102 0.75102 0.00000 1.00000
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