Navigation

HEAS Data Platform · Materials Science Database

Dy(ThNi2)2

Alexandria ALEX

Alex-ID: agm014366298 · Space group: Immm (#71)

Basic Information

Formula
Dy(ThNi2)2
Alex-ID
agm014366298
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.87
ų
Cell a
9.4420
Å
Cell b
9.4420
Å
Cell c
9.4420
Å
α angle
157.08
°
β angle
154.91
°
γ angle
34.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ThNi2)2
Dy
1.00 · 14.3%
Th
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-45.6622
eV
Raw total energy
-45.6622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

DyThNi2 DyThNi4 Th3Ni5

Computed at

2025-04-18 20:30:13

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: agm014366298).

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 agm014366298
data_agm014366298
_cell_length_a     9.44200
_cell_length_b     9.44200
_cell_length_c     9.44200
_cell_angle_alpha  157.07680
_cell_angle_beta   154.91329
_cell_angle_gamma  34.23929
_cell_volume       138.87006
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.82382 0.82382 0.00000 1.00000
  Th2 Th 0.17618 0.17618 0.00000 1.00000
  Ni1 Ni 0.65203 0.65203 0.00000 1.00000
  Ni2 Ni 0.34797 0.34797 0.00000 1.00000
  Ni3 Ni 0.06501 0.56501 0.50000 1.00000
  Ni4 Ni 0.93499 0.43499 0.50000 1.00000
Get direct link