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Ca4TlN2

Alexandria ALEX

Alex-ID: agm096460074 · Space group: Immm (#71)

Basic Information

Formula
Ca4TlN2
Alex-ID
agm096460074
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.97
ų
Cell a
3.5472
Å
Cell b
4.9514
Å
Cell c
9.5475
Å
α angle
74.92
°
β angle
79.43
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TlN2
Ca
4.00 · 57.1%
Tl
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8306
eV/atom
Corrected total energy
-32.0937
eV
Raw total energy
-32.0937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Ca4TlN2

Computed at

2025-04-11 10:02:10

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: agm096460074).

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 agm096460074
data_agm096460074
_cell_length_a     3.54721
_cell_length_b     4.95142
_cell_length_c     9.54752
_cell_angle_alpha  74.92444
_cell_angle_beta   79.43341
_cell_angle_gamma  89.98709
_cell_volume       158.97363
_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 0.89233 0.32345 0.13985 1.00000
  Ca2 Ca 0.71541 0.14335 0.49865 1.00000
  Ca3 Ca 0.28461 0.71376 0.35850 1.00000
  Ca4 Ca 0.10766 0.53370 0.71728 1.00000
  Tl1 Tl 0.50000 0.92862 0.92857 1.00000
  N1 N 0.30644 0.23616 0.31390 1.00000
  N2 N 0.69356 0.62097 0.54324 1.00000
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