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Na3TlCd4

Alexandria ALEX

Alex-ID: agm003559136 · Space group: Imm2 (#44)

Basic Information

Formula
Na3TlCd4
Alex-ID
agm003559136
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
214.36
ų
Cell a
6.9682
Å
Cell b
6.9682
Å
Cell c
6.9682
Å
α angle
80.08
°
β angle
125.16
°
γ angle
126.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlCd4
Na
3.00 · 37.5%
Tl
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-10.1217
eV
Raw total energy
-10.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
2.4559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_349_spg44

Decomposition

NaTl NaCd2

Computed at

2022-03-22 19:03:08.803840

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: agm003559136).

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 agm003559136
data_agm003559136
_cell_length_a     6.96819
_cell_length_b     6.96819
_cell_length_c     6.96819
_cell_angle_alpha  80.08435
_cell_angle_beta   125.16418
_cell_angle_gamma  126.60371
_cell_volume       214.35819
_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
  Na1 Na 0.57229 0.24307 0.81536 1.00000
  Na2 Na 0.87011 0.00000 0.87011 1.00000
  Na3 Na 0.57229 0.75693 0.32922 1.00000
  Tl1 Tl 0.34789 0.50000 0.84789 1.00000
  Cd1 Cd 0.06842 0.72922 0.79764 1.00000
  Cd2 Cd 0.06842 0.27078 0.33920 1.00000
  Cd3 Cd 0.57235 0.24655 0.32579 1.00000
  Cd4 Cd 0.07924 0.75345 0.32579 1.00000
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