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NaIn2GeI5

Alexandria ALEX

Alex-ID: agm005149565 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaIn2GeI5
Alex-ID
agm005149565
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
731.01
ų
Cell a
4.5118
Å
Cell b
10.1680
Å
Cell c
16.3417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2GeI5
Na
2.00 · 11.1%
In
4.00 · 22.2%
Ge
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.5515
eV/atom
Corrected total energy
-48.3791
eV
Raw total energy
-48.3791
eV

Electronic Structure

Indirect band gap
1.6042
eV
Direct band gap
1.6351
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

NaInI4 InI Ge

Computed at

2023-01-16 11:43:19.223961

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: agm005149565).

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 agm005149565
data_agm005149565
_cell_length_a     4.51182
_cell_length_b     10.16804
_cell_length_c     16.34168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81847
_cell_volume       731.01315
_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 0.54715 0.09431 0.95019 1.00000
  Na2 Na 0.45285 0.90569 0.45019 1.00000
  In1 In 0.87227 0.74454 0.78412 1.00000
  In2 In 0.08527 0.17055 0.64352 1.00000
  In3 In 0.12773 0.25546 0.28412 1.00000
  In4 In 0.91473 0.82945 0.14352 1.00000
  Ge1 Ge 0.77202 0.54403 0.53309 1.00000
  Ge2 Ge 0.22798 0.45597 0.03309 1.00000
  I1 I 0.37969 0.75939 0.99149 1.00000
  I2 I 0.70754 0.41508 0.91182 1.00000
  I3 I 0.49895 0.99790 0.77407 1.00000
  I4 I 0.25853 0.51706 0.66408 1.00000
  I5 I 0.92074 0.84148 0.57158 1.00000
  I6 I 0.62031 0.24061 0.49149 1.00000
  I7 I 0.29246 0.58492 0.41182 1.00000
  I8 I 0.50105 0.00210 0.27407 1.00000
  I9 I 0.74147 0.48294 0.16408 1.00000
  I10 I 0.07926 0.15852 0.07158 1.00000
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