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TmTaSeN2

Alexandria ALEX

Alex-ID: agm018917204 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TmTaSeN2
Alex-ID
agm018917204
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
183.43
ų
Cell a
4.0890
Å
Cell b
6.9214
Å
Cell c
7.4132
Å
α angle
60.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTaSeN2
Tm
2.00 · 20.0%
Ta
2.00 · 20.0%
Se
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-1.5361
eV/atom
Corrected total energy
-86.8004
eV
Raw total energy
-86.8004
eV

Electronic Structure

Indirect band gap
1.6269
eV
Direct band gap
1.9638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Tm(TaN2)2 Ta3N5 Tm2Se3 N2

Computed at

2024-09-30 16:05:10.253944

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: agm018917204).

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 agm018917204
data_agm018917204
_cell_length_a     4.08897
_cell_length_b     6.92139
_cell_length_c     7.41320
_cell_angle_alpha  60.96022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.42754
_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 0.75000 0.66755 0.55344 1.00000
  Tm2 Tm 0.25000 0.33245 0.44656 1.00000
  Ta1 Ta 0.75000 0.63039 0.05366 1.00000
  Ta2 Ta 0.25000 0.36961 0.94634 1.00000
  Se1 Se 0.75000 0.00240 0.72805 1.00000
  Se2 Se 0.25000 0.99760 0.27195 1.00000
  N1 N 0.25000 0.57809 0.06288 1.00000
  N2 N 0.75000 0.42191 0.93712 1.00000
  N3 N 0.25000 0.49192 0.65030 1.00000
  N4 N 0.75000 0.50808 0.34970 1.00000
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