NaAl6Bi7(SeCl3)8

Alexandria ALEX

Alex-ID: agm011099554 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaAl6Bi7(SeCl3)8

Alex-ID

agm011099554

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,537.11

Å³

Cell a

11.4069

Cell b

12.8141

Cell c

13.4270

α angle

110.53

β angle

113.48

γ angle

102.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaAl6Bi7(SeCl3)8

1.00 · 2.2%

6.00 · 13.0%

7.00 · 15.2%

8.00 · 17.4%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4635

eV/atom

Corrected total energy

-176.2978

Raw total energy

-176.2978

Electronic Structure

Indirect band gap

2.1318

Direct band gap

2.1415

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E24_0_spg1

Decomposition

NaAl6Bi7(SeCl3)8

Computed at

2024-12-11 06:08:55.155185

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: agm011099554).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011099554
data_agm011099554
_cell_length_a     11.40695
_cell_length_b     12.81406
_cell_length_c     13.42701
_cell_angle_alpha  110.52622
_cell_angle_beta   113.48263
_cell_angle_gamma  102.29774
_cell_volume       1537.10838
_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 0.97889 0.48941 0.51732 1.00000
  Al1 Al 0.09531 0.39904 0.19372 1.00000
  Al2 Al 0.90394 0.60644 0.80264 1.00000
  Al3 Al 0.32468 0.08549 0.87867 1.00000
  Al4 Al 0.67850 0.91229 0.11972 1.00000
  Al5 Al 0.24489 0.40501 0.66268 1.00000
  Al6 Al 0.74943 0.58557 0.33586 1.00000
  Bi1 Bi 0.08821 0.79101 0.23926 1.00000
  Bi2 Bi 0.92046 0.20202 0.75900 1.00000
  Bi3 Bi 0.23191 0.14374 0.37572 1.00000
  Bi4 Bi 0.76430 0.85015 0.62175 1.00000
  Bi5 Bi 0.50297 0.00025 0.49931 1.00000
  Bi6 Bi 0.34344 0.94596 0.14844 1.00000
  Bi7 Bi 0.66061 0.05848 0.85108 1.00000
  Se1 Se 0.08875 0.94196 0.13137 1.00000
  Se2 Se 0.91321 0.05398 0.86730 1.00000
  Se3 Se 0.33054 0.78450 0.24456 1.00000
  Se4 Se 0.67987 0.21743 0.75270 1.00000
  Se5 Se 0.23189 0.98991 0.47973 1.00000
  Se6 Se 0.77155 0.00330 0.51775 1.00000
  Se7 Se 0.47947 0.15837 0.38003 1.00000
  Se8 Se 0.51906 0.84388 0.61893 1.00000
  Cl1 Cl 0.36141 0.92200 0.81818 1.00000
  Cl2 Cl 0.64755 0.07765 0.19046 1.00000
  Cl3 Cl 0.40719 0.35389 0.63931 1.00000
  Cl4 Cl 0.58944 0.64237 0.35888 1.00000
  Cl5 Cl 0.12720 0.57732 0.32240 1.00000
  Cl6 Cl 0.87779 0.43291 0.66847 1.00000
  Cl7 Cl 0.30445 0.12392 0.04042 1.00000
  Cl8 Cl 0.70478 0.88476 0.96204 1.00000
  Cl9 Cl 0.04550 0.27379 0.49114 1.00000
  Cl10 Cl 0.94608 0.70816 0.51327 1.00000
  Cl11 Cl 0.13032 0.05927 0.72996 1.00000
  Cl12 Cl 0.86919 0.92958 0.26487 1.00000
  Cl13 Cl 0.26787 0.57955 0.67133 1.00000
  Cl14 Cl 0.71154 0.40618 0.31766 1.00000
  Cl15 Cl 0.50110 0.23139 0.92071 1.00000
  Cl16 Cl 0.49644 0.76456 0.06623 1.00000
  Cl17 Cl 0.11285 0.40845 0.04219 1.00000
  Cl18 Cl 0.89540 0.58676 0.95305 1.00000
  Cl19 Cl 0.89058 0.26900 0.12865 1.00000
  Cl20 Cl 0.10228 0.74211 0.86350 1.00000
  Cl21 Cl 0.24305 0.39923 0.81870 1.00000
  Cl22 Cl 0.76028 0.59770 0.18563 1.00000
  Cl23 Cl 0.25591 0.34840 0.29143 1.00000
  Cl24 Cl 0.73391 0.65084 0.71002 1.00000

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