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Y2TlN

Alexandria ALEX

Alex-ID: agm002292183 · Space group: Cmcm (#63)

Basic Information

Formula
Y2TlN
Alex-ID
agm002292183
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.86
ų
Cell a
3.5478
Å
Cell b
4.9030
Å
Cell c
9.8671
Å
α angle
90.00
°
β angle
100.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TlN
Y
4.00 · 50.0%
Tl
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.0787
eV/atom
Corrected total energy
-55.1193
eV
Raw total energy
-55.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
4.1277
Total magnetisation
0.6774
μB

Additional Information

Prototype ID

ABC2_72_spg63

Decomposition

Y3TlN YTl3 YN

Computed at

2018-09-27 12:18:54

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: agm002292183).

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 agm002292183
data_agm002292183
_cell_length_a     3.54784
_cell_length_b     4.90299
_cell_length_c     9.86710
_cell_angle_alpha  90.00000
_cell_angle_beta   100.32383
_cell_angle_gamma  90.00000
_cell_volume       168.85966
_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
  Y1 Y 0.78707 0.25000 0.57447 1.00000
  Y2 Y 0.21293 0.75000 0.42553 1.00000
  Y3 Y 0.61615 0.25000 0.23135 1.00000
  Y4 Y 0.38385 0.75000 0.76865 1.00000
  Tl1 Tl 0.95274 0.25000 0.90617 1.00000
  Tl2 Tl 0.04726 0.75000 0.09383 1.00000
  N1 N 0.20007 0.25000 0.39996 1.00000
  N2 N 0.79993 0.75000 0.60004 1.00000
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