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DyThNi2

Alexandria ALEX

Alex-ID: agm014772670 · Space group: P2_1/m (#11)

Basic Information

Formula
DyThNi2
Alex-ID
agm014772670
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.24
ų
Cell a
4.3118
Å
Cell b
7.6071
Å
Cell c
10.5784
Å
α angle
73.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThNi2
Dy
4.00 · 25.0%
Th
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4555
eV/atom
Corrected total energy
-101.6627
eV
Raw total energy
-101.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7062_spg2

Decomposition

DyThNi2

Computed at

2024-11-10 12:02:48.292339

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: agm014772670).

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 agm014772670
data_agm014772670
_cell_length_a     4.31175
_cell_length_b     7.60711
_cell_length_c     10.57841
_cell_angle_alpha  73.24246
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.23694
_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 0.75000 0.33938 0.09838 1.00000
  Dy2 Dy 0.75000 0.58198 0.35572 1.00000
  Dy3 Dy 0.25000 0.66062 0.90162 1.00000
  Dy4 Dy 0.25000 0.41802 0.64428 1.00000
  Th1 Th 0.25000 0.92040 0.15189 1.00000
  Th2 Th 0.75000 0.07960 0.84811 1.00000
  Th3 Th 0.25000 0.18277 0.39213 1.00000
  Th4 Th 0.75000 0.81723 0.60787 1.00000
  Ni1 Ni 0.25000 0.26807 0.93581 1.00000
  Ni2 Ni 0.75000 0.73193 0.06419 1.00000
  Ni3 Ni 0.25000 0.01351 0.68540 1.00000
  Ni4 Ni 0.75000 0.98649 0.31460 1.00000
  Ni5 Ni 0.25000 0.78203 0.43583 1.00000
  Ni6 Ni 0.75000 0.46387 0.81379 1.00000
  Ni7 Ni 0.25000 0.53613 0.18621 1.00000
  Ni8 Ni 0.75000 0.21797 0.56417 1.00000
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