Ba14(InAs4)3

Alexandria ALEX

Alex-ID: agm007993446 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Ba14(InAs4)3

Alex-ID

agm007993446

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,026.69

Å³

Cell a

10.1050

Cell b

10.1050

Cell c

10.1050

α angle

86.64

β angle

86.64

γ angle

86.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba14(InAs4)3

14.00 · 48.3%

3.00 · 10.3%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-0.9912

eV/atom

Corrected total energy

-119.7671

Raw total energy

-119.7671

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.7487

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A3B12C14_0_spg146

Decomposition

Ba3InAs3 Ba5As4 BaIn2

Computed at

2024-09-13 10:59:04.652138

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: agm007993446).

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 agm007993446
data_agm007993446
_cell_length_a     10.10495
_cell_length_b     10.10495
_cell_length_c     10.10495
_cell_angle_alpha  86.63802
_cell_angle_beta   86.63802
_cell_angle_gamma  86.63802
_cell_volume       1026.68969
_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
  Ba1 Ba 0.72791 0.58519 0.22345 1.00000
  Ba2 Ba 0.58519 0.22345 0.72791 1.00000
  Ba3 Ba 0.22345 0.72791 0.58519 1.00000
  Ba4 Ba 0.46568 0.00824 0.34247 1.00000
  Ba5 Ba 0.00824 0.34247 0.46568 1.00000
  Ba6 Ba 0.34247 0.46568 0.00824 1.00000
  Ba7 Ba 0.45760 0.83275 0.97734 1.00000
  Ba8 Ba 0.83275 0.97734 0.45760 1.00000
  Ba9 Ba 0.97734 0.45760 0.83275 1.00000
  Ba10 Ba 0.73224 0.22918 0.08530 1.00000
  Ba11 Ba 0.22918 0.08530 0.73224 1.00000
  Ba12 Ba 0.08530 0.73224 0.22918 1.00000
  Ba13 Ba 0.81848 0.81848 0.81848 1.00000
  Ba14 Ba 0.60901 0.60901 0.60901 1.00000
  In1 In 0.00147 0.00147 0.00147 1.00000
  In2 In 0.16367 0.16367 0.16367 1.00000
  In3 In 0.41764 0.41764 0.41764 1.00000
  As1 As 0.65651 0.29037 0.40560 1.00000
  As2 As 0.29037 0.40560 0.65651 1.00000
  As3 As 0.40560 0.65651 0.29037 1.00000
  As4 As 0.02994 0.40499 0.14862 1.00000
  As5 As 0.40499 0.14862 0.02994 1.00000
  As6 As 0.14862 0.02994 0.40499 1.00000
  As7 As 0.65728 0.52986 0.91687 1.00000
  As8 As 0.52986 0.91687 0.65728 1.00000
  As9 As 0.91687 0.65728 0.52986 1.00000
  As10 As 0.78070 0.90255 0.14435 1.00000
  As11 As 0.90255 0.14435 0.78070 1.00000
  As12 As 0.14435 0.78070 0.90255 1.00000

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