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ThAlNi

Alexandria ALEX

Alex-ID: agm002197331 · Space group: C2/m (#12)

Basic Information

Formula
ThAlNi
Alex-ID
agm002197331
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.23
ų
Cell a
4.2739
Å
Cell b
5.1213
Å
Cell c
6.0015
Å
α angle
98.42
°
β angle
110.87
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlNi
Ni
2.00 · 33.3%
Al
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.5465
eV/atom
Corrected total energy
-37.1825
eV
Raw total energy
-37.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0599
eV
DOS at Fermi level
3.9811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

ThAlNi

Computed at

2018-06-26 20:49:45

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: agm002197331).

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 agm002197331
data_agm002197331
_cell_length_a     4.27390
_cell_length_b     5.12133
_cell_length_c     6.00147
_cell_angle_alpha  98.41894
_cell_angle_beta   110.86934
_cell_angle_gamma  89.99414
_cell_volume       121.22714
_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
  Ni1 Ni 0.21222 0.84274 0.42407 1.00000
  Ni2 Ni 0.78778 0.15726 0.57593 1.00000
  Al1 Al 0.59826 0.81242 0.19605 1.00000
  Al2 Al 0.40174 0.18758 0.80395 1.00000
  Th1 Th 0.87978 0.69415 0.75990 1.00000
  Th2 Th 0.12022 0.30585 0.24010 1.00000
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