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Tm2Ti2Ge2N

Alexandria ALEX

Alex-ID: agm024646448 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tm2Ti2Ge2N
Alex-ID
agm024646448
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.79
ų
Cell a
7.9855
Å
Cell b
7.9855
Å
Cell c
7.9855
Å
α angle
150.29
°
β angle
150.29
°
γ angle
42.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ti2Ge2N
Tm
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
-1.1572
eV/atom
Corrected total energy
-50.0206
eV
Raw total energy
-50.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6072
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tm2Ti2Ge2N

Computed at

2024-12-22 13:29:59

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: agm024646448).

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 agm024646448
data_agm024646448
_cell_length_a     7.98554
_cell_length_b     7.98554
_cell_length_c     7.98554
_cell_angle_alpha  150.28770
_cell_angle_beta   150.28770
_cell_angle_gamma  42.51926
_cell_volume       124.78936
_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
  Tm1 Tm 0.16556 0.16556 0.00000 1.00000
  Tm2 Tm 0.83444 0.83444 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.36945 0.36945 0.00000 1.00000
  Ge2 Ge 0.63055 0.63055 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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