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Ca3Tl2N

Alexandria ALEX

Alex-ID: agm005685987 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Tl2N
Alex-ID
agm005685987
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.06
ų
Cell a
5.4267
Å
Cell b
5.4267
Å
Cell c
5.4267
Å
α angle
79.04
°
β angle
79.04
°
γ angle
79.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tl2N
Ca
3.00 · 50.0%
Tl
2.00 · 33.3%
N
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3221
eV/atom
Formation energy
-0.3310
eV/atom
Corrected total energy
-20.6769
eV
Raw total energy
-20.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_763_spg166

Decomposition

Ca2TlN CaTl

Computed at

2023-08-23 23:23:50.319682

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: agm005685987).

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 agm005685987
data_agm005685987
_cell_length_a     5.42672
_cell_length_b     5.42672
_cell_length_c     5.42672
_cell_angle_alpha  79.04194
_cell_angle_beta   79.04194
_cell_angle_gamma  79.04194
_cell_volume       152.06031
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.37586 0.37586 0.37586 1.00000
  Tl2 Tl 0.62414 0.62414 0.62414 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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