Th3(Ni2Ge3)2

Alexandria ALEX

Alex-ID: agm008296619 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Th3(Ni2Ge3)2

Alex-ID

agm008296619

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

472.03

Å³

Cell a

8.5917

Cell b

4.2577

Cell c

13.0802

α angle

90.00

β angle

99.42

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th3(Ni2Ge3)2

6.00 · 23.1%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-0.7080

eV/atom

Corrected total energy

-164.6207

Raw total energy

-164.6207

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0087

DOS at Fermi level

11.0919

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

ThNiGe2 Th(NiGe)2

Computed at

2025-01-02 18:52:52

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: agm008296619).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008296619
data_agm008296619
_cell_length_a     8.59166
_cell_length_b     4.25773
_cell_length_c     13.08018
_cell_angle_alpha  90.00000
_cell_angle_beta   99.42362
_cell_angle_gamma  90.00000
_cell_volume       472.02815
_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 0.76402 0.25000 0.55622 1.00000
  Th2 Th 0.58463 0.25000 0.81707 1.00000
  Th3 Th 0.23598 0.75000 0.44378 1.00000
  Th4 Th 0.41537 0.75000 0.18293 1.00000
  Th5 Th 0.92609 0.75000 0.18296 1.00000
  Th6 Th 0.07391 0.25000 0.81704 1.00000
  Ni1 Ni 0.35404 0.75000 0.90823 1.00000
  Ni2 Ni 0.96858 0.25000 0.37029 1.00000
  Ni3 Ni 0.85054 0.75000 0.91410 1.00000
  Ni4 Ni 0.03142 0.75000 0.62971 1.00000
  Ni5 Ni 0.64596 0.25000 0.09177 1.00000
  Ni6 Ni 0.14946 0.25000 0.08590 1.00000
  Ni7 Ni 0.53321 0.75000 0.62956 1.00000
  Ni8 Ni 0.46679 0.25000 0.37044 1.00000
  Ge1 Ge 0.57705 0.75000 0.42227 1.00000
  Ge2 Ge 0.12470 0.75000 0.99672 1.00000
  Ge3 Ge 0.88440 0.75000 0.42289 1.00000
  Ge4 Ge 0.69419 0.25000 0.27637 1.00000
  Ge5 Ge 0.30581 0.75000 0.72363 1.00000
  Ge6 Ge 0.80665 0.75000 0.72866 1.00000
  Ge7 Ge 0.87530 0.25000 0.00328 1.00000
  Ge8 Ge 0.19335 0.25000 0.27134 1.00000
  Ge9 Ge 0.37594 0.25000 0.99783 1.00000
  Ge10 Ge 0.11560 0.25000 0.57711 1.00000
  Ge11 Ge 0.62406 0.75000 0.00217 1.00000
  Ge12 Ge 0.42295 0.25000 0.57773 1.00000

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