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Th2MgNi3Ge4

Alexandria ALEX

Alex-ID: agm004510367 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th2MgNi3Ge4
Alex-ID
agm004510367
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
179.34
ų
Cell a
4.1876
Å
Cell b
4.1876
Å
Cell c
10.2270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgNi3Ge4
Th
2.00 · 20.0%
Mg
1.00 · 10.0%
Ni
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.6537
eV/atom
Corrected total energy
-58.7978
eV
Raw total energy
-58.7978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Th3(NiGe2)2 Mg2Ge Th(NiGe)2

Computed at

2022-06-21 09:03:44.133729

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: agm004510367).

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 agm004510367
data_agm004510367
_cell_length_a     4.18760
_cell_length_b     4.18760
_cell_length_c     10.22696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.34020
_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 0.50000 0.00000 0.23557 1.00000
  Th2 Th 0.00000 0.50000 0.76443 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.88228 1.00000
  Ni3 Ni 0.00000 0.50000 0.11772 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.64922 1.00000
  Ge4 Ge 0.00000 0.50000 0.35078 1.00000
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