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AcTi2(NiGe)2

Alexandria ALEX

Alex-ID: agm024608384 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcTi2(NiGe)2
Alex-ID
agm024608384
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.10
ų
Cell a
8.7968
Å
Cell b
8.7968
Å
Cell c
8.7968
Å
α angle
27.50
°
β angle
27.50
°
γ angle
27.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTi2(NiGe)2
Ac
1.00 · 14.3%
Ti
2.00 · 28.6%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.6488
eV/atom
Corrected total energy
-45.2423
eV
Raw total energy
-45.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9875
Total magnetisation
0.6546
μB

Additional Information

Prototype ID

AB2C2D2_476_spg12

Decomposition

Ti5Ge3 Ac4Ge3 TiNi3 AcTi(NiGe)2

Computed at

2024-12-30 05:12:33

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: agm024608384).

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 agm024608384
data_agm024608384
_cell_length_a     8.79682
_cell_length_b     8.79682
_cell_length_c     8.79682
_cell_angle_alpha  27.49940
_cell_angle_beta   27.49940
_cell_angle_gamma  27.49940
_cell_volume       128.10077
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.85859 0.85859 0.85859 1.00000
  Ti2 Ti 0.14141 0.14141 0.14141 1.00000
  Ni1 Ni 0.44856 0.44856 0.44856 1.00000
  Ni2 Ni 0.55144 0.55144 0.55144 1.00000
  Ge1 Ge 0.24854 0.24854 0.24854 1.00000
  Ge2 Ge 0.75146 0.75146 0.75146 1.00000
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