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Th2Ti2Ge2N

Alexandria ALEX

Alex-ID: agm023958014 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th2Ti2Ge2N
Alex-ID
agm023958014
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.01
ų
Cell a
8.3121
Å
Cell b
8.3121
Å
Cell c
8.3121
Å
α angle
150.72
°
β angle
150.72
°
γ angle
41.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Ti2Ge2N
Th
2.00 · 28.6%
Ti
2.00 · 28.6%
Ge
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-55.4028
eV
Raw total energy
-55.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2183
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Th2Ti2Ge2N

Computed at

2024-10-15 23:08:47.682504

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: agm023958014).

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 agm023958014
data_agm023958014
_cell_length_a     8.31213
_cell_length_b     8.31213
_cell_length_c     8.31213
_cell_angle_alpha  150.72439
_cell_angle_beta   150.72439
_cell_angle_gamma  41.87910
_cell_volume       137.01279
_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 0.16755 0.16755 0.00000 1.00000
  Th2 Th 0.83245 0.83245 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37788 0.37788 0.00000 1.00000
  Ge2 Ge 0.62212 0.62212 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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