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Tm(InN2)4

Alexandria ALEX

Alex-ID: agm097499181 · Space group: P1 (#1)

Basic Information

Formula
Tm(InN2)4
Alex-ID
agm097499181
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.20
ų
Cell a
6.8904
Å
Cell b
6.6376
Å
Cell c
7.1183
Å
α angle
76.53
°
β angle
103.22
°
γ angle
128.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(InN2)4
Tm
1.00 · 7.7%
In
4.00 · 30.8%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-80.9359
eV
Raw total energy
-80.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1633_spg1

Decomposition

InN N2 TmN

Computed at

2025-06-22 10:08:33

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: agm097499181).

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 agm097499181
data_agm097499181
_cell_length_a     6.89043
_cell_length_b     6.63760
_cell_length_c     7.11834
_cell_angle_alpha  76.53288
_cell_angle_beta   103.21773
_cell_angle_gamma  128.52438
_cell_volume       246.19975
_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 0.97707 0.97181 0.50036 1.00000
  In1 In 0.10310 0.16406 0.97712 1.00000
  In2 In 0.63220 0.56971 0.02562 1.00000
  In3 In 0.60826 0.05739 0.09032 1.00000
  In4 In 0.09407 0.63719 0.92520 1.00000
  N1 N 0.16309 0.41635 0.45356 1.00000
  N2 N 0.82696 0.90154 0.18999 1.00000
  N3 N 0.52332 0.09683 0.50575 1.00000
  N4 N 0.02237 0.63190 0.52712 1.00000
  N5 N 0.63177 0.02629 0.47258 1.00000
  N6 N 0.09337 0.52641 0.48754 1.00000
  N7 N 0.41292 0.16855 0.53217 1.00000
  N8 N 0.91151 0.83196 0.81267 1.00000
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