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NaTl2CdIn5

Alexandria ALEX

Alex-ID: agm005154883 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaTl2CdIn5
Alex-ID
agm005154883
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
495.91
ų
Cell a
3.3720
Å
Cell b
9.8409
Å
Cell c
15.1684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2CdIn5
Na
2.00 · 11.1%
Tl
4.00 · 22.2%
Cd
2.00 · 11.1%
In
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-41.4668
eV
Raw total energy
-41.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1180
eV
DOS at Fermi level
5.8777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_279_spg36

Decomposition

Tl6In NaTl2 NaCd2 CdIn6

Computed at

2023-01-16 13:37:27.941569

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: agm005154883).

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 agm005154883
data_agm005154883
_cell_length_a     3.37204
_cell_length_b     9.84095
_cell_length_c     15.16835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.86499
_cell_volume       495.90552
_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 0.53976 0.07951 0.88114 1.00000
  Na2 Na 0.46024 0.92049 0.38114 1.00000
  Tl1 Tl 0.88011 0.76022 0.84363 1.00000
  Tl2 Tl 0.12516 0.25031 0.72578 1.00000
  Tl3 Tl 0.11989 0.23978 0.34363 1.00000
  Tl4 Tl 0.87484 0.74969 0.22578 1.00000
  Cd1 Cd 0.87416 0.74832 0.53684 1.00000
  Cd2 Cd 0.12584 0.25168 0.03684 1.00000
  In1 In 0.31152 0.62303 0.03945 1.00000
  In2 In 0.71610 0.43220 0.89523 1.00000
  In3 In 0.46517 0.93035 0.68415 1.00000
  In4 In 0.28970 0.57941 0.68390 1.00000
  In5 In 0.04272 0.08545 0.53385 1.00000
  In6 In 0.68848 0.37697 0.53945 1.00000
  In7 In 0.28390 0.56780 0.39523 1.00000
  In8 In 0.53483 0.06965 0.18415 1.00000
  In9 In 0.71030 0.42059 0.18390 1.00000
  In10 In 0.95728 0.91455 0.03385 1.00000
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