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NaTl2CuI5

Alexandria ALEX

Alex-ID: agm005158196 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaTl2CuI5
Alex-ID
agm005158196
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
691.91
ų
Cell a
4.3983
Å
Cell b
11.0908
Å
Cell c
14.4715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2CuI5
Na
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.5721
eV/atom
Corrected total energy
-46.2225
eV
Raw total energy
-46.2225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.6113
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

TlI I NaI Cu3I4

Computed at

2023-01-16 13:45:28.369221

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: agm005158196).

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 agm005158196
data_agm005158196
_cell_length_a     4.39829
_cell_length_b     11.09076
_cell_length_c     14.47154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.43676
_cell_volume       691.91023
_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 0.80060 0.60120 0.53314 1.00000
  Na2 Na 0.19940 0.39880 0.03314 1.00000
  Tl1 Tl 0.88089 0.76178 0.82833 1.00000
  Tl2 Tl 0.13580 0.27160 0.68694 1.00000
  Tl3 Tl 0.11911 0.23822 0.32833 1.00000
  Tl4 Tl 0.86420 0.72840 0.18694 1.00000
  Cu1 Cu 0.56226 0.12451 0.92204 1.00000
  Cu2 Cu 0.43774 0.87549 0.42204 1.00000
  I1 I 0.34622 0.69245 0.00821 1.00000
  I2 I 0.67859 0.35719 0.87511 1.00000
  I3 I 0.50329 0.00658 0.76627 1.00000
  I4 I 0.29786 0.59572 0.68876 1.00000
  I5 I 0.96072 0.92143 0.51516 1.00000
  I6 I 0.65378 0.30755 0.50821 1.00000
  I7 I 0.32141 0.64281 0.37511 1.00000
  I8 I 0.49671 0.99342 0.26627 1.00000
  I9 I 0.70214 0.40428 0.18876 1.00000
  I10 I 0.03928 0.07857 0.01516 1.00000
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