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CeTh5Ni2

Alexandria ALEX

Alex-ID: agm006017645 · Space group: Cmcm (#63)

Basic Information

Formula
CeTh5Ni2
Alex-ID
agm006017645
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
445.44
ų
Cell a
3.6588
Å
Cell b
7.1619
Å
Cell c
17.5827
Å
α angle
90.03
°
β angle
90.00
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh5Ni2
Ce
2.00 · 12.5%
Th
10.00 · 62.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-110.4636
eV
Raw total energy
-110.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
25.2052
Total magnetisation
0.4901
μB

Additional Information

Prototype ID

AB2C5_1103_spg11

Decomposition

ThNi CeTh3

Computed at

2023-09-02 21:38:25

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: agm006017645).

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 agm006017645
data_agm006017645
_cell_length_a     3.65876
_cell_length_b     7.16185
_cell_length_c     17.58267
_cell_angle_alpha  90.02590
_cell_angle_beta   90.00000
_cell_angle_gamma  104.79931
_cell_volume       445.44357
_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
  Ce1 Ce 0.78061 0.56122 0.74983 1.00000
  Ce2 Ce 0.21939 0.43878 0.25017 1.00000
  Th1 Th 0.94624 0.89249 0.91257 1.00000
  Th2 Th 0.94657 0.89315 0.58757 1.00000
  Th3 Th 0.33223 0.66446 0.43003 1.00000
  Th4 Th 0.33216 0.66433 0.06999 1.00000
  Th5 Th 0.48842 0.97685 0.24985 1.00000
  Th6 Th 0.51158 0.02315 0.75015 1.00000
  Th7 Th 0.66777 0.33554 0.56997 1.00000
  Th8 Th 0.66784 0.33567 0.93001 1.00000
  Th9 Th 0.05376 0.10751 0.08743 1.00000
  Th10 Th 0.05343 0.10685 0.41243 1.00000
  Ni1 Ni 0.69232 0.38464 0.37270 1.00000
  Ni2 Ni 0.69252 0.38503 0.12781 1.00000
  Ni3 Ni 0.30768 0.61536 0.62730 1.00000
  Ni4 Ni 0.30748 0.61497 0.87219 1.00000
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