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HEAS Data Platform · Materials Science Database

Th3(NiGe)4

Alexandria ALEX

Alex-ID: agm009045641 · Space group: Immm (#71)

Basic Information

Formula
Th3(NiGe)4
Alex-ID
agm009045641
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
206.85
ų
Cell a
12.3985
Å
Cell b
12.3985
Å
Cell c
4.1219
Å
α angle
80.41
°
β angle
80.41
°
γ angle
19.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(NiGe)4
Th
3.00 · 27.3%
Ni
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.7106
eV/atom
Corrected total energy
-71.6884
eV
Raw total energy
-71.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Th3(NiGe)4

Computed at

2024-05-10 06:53:20.749134

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: agm009045641).

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 agm009045641
data_agm009045641
_cell_length_a     12.39851
_cell_length_b     12.39851
_cell_length_c     4.12188
_cell_angle_alpha  80.40928
_cell_angle_beta   80.40928
_cell_angle_gamma  19.34232
_cell_volume       206.84544
_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
  Th1 Th 0.64804 0.64804 0.35225 1.00000
  Th2 Th 0.35196 0.35196 0.64775 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.54972 0.54972 0.95146 1.00000
  Ni2 Ni 0.45028 0.45028 0.04854 1.00000
  Ni3 Ni 0.80069 0.80069 0.19935 1.00000
  Ni4 Ni 0.19931 0.19931 0.80065 1.00000
  Ge1 Ge 0.09945 0.09945 0.90100 1.00000
  Ge2 Ge 0.25020 0.25020 0.24962 1.00000
  Ge3 Ge 0.74980 0.74980 0.75038 1.00000
  Ge4 Ge 0.90055 0.90055 0.09900 1.00000
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