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AcThNi2

Alexandria ALEX

Alex-ID: agm005804883 · Space group: P2_1/m (#11)

Basic Information

Formula
AcThNi2
Alex-ID
agm005804883
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.62
ų
Cell a
4.6818
Å
Cell b
6.0816
Å
Cell c
7.4173
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThNi2
Ac
2.00 · 25.0%
Th
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2469
eV/atom
Corrected total energy
-48.1728
eV
Raw total energy
-48.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_970_spg6

Decomposition

Th3Ni4 Ac2Ni Th3Ni5

Computed at

2023-07-14 17:22:45.286750

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: agm005804883).

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 agm005804883
data_agm005804883
_cell_length_a     4.68177
_cell_length_b     6.08159
_cell_length_c     7.41734
_cell_angle_alpha  109.05282
_cell_angle_beta   89.99872
_cell_angle_gamma  90.00106
_cell_volume       199.62151
_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
  Ac1 Ac 0.25000 0.28098 0.12312 1.00000
  Ac2 Ac 0.75000 0.71902 0.87688 1.00000
  Th1 Th 0.75000 0.78862 0.39952 1.00000
  Th2 Th 0.25000 0.21138 0.60048 1.00000
  Ni1 Ni 0.25000 0.82673 0.22611 1.00000
  Ni2 Ni 0.75000 0.17327 0.77389 1.00000
  Ni3 Ni 0.75000 0.36628 0.47033 1.00000
  Ni4 Ni 0.25000 0.63372 0.52967 1.00000
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