Ba4W(BrN2)2

Alexandria ALEX

Alex-ID: agm020177284 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Ba4W(BrN2)2

Alex-ID

agm020177284

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

607.63

Å³

Cell a

6.3389

Cell b

8.5619

Cell c

11.3123

α angle

81.77

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4W(BrN2)2

8.00 · 36.4%

2.00 · 9.1%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4319

eV/atom

Corrected total energy

-143.1024

Raw total energy

-143.1024

Electronic Structure

Indirect band gap

2.1806

Direct band gap

2.1976

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4_18_spg11

Decomposition

Ba4W(BrN2)2

Computed at

2024-11-17 05:32:23.792809

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: agm020177284).

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 agm020177284
data_agm020177284
_cell_length_a     6.33891
_cell_length_b     8.56186
_cell_length_c     11.31233
_cell_angle_alpha  81.77015
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.63049
_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 0.25000 0.71846 0.69669 1.00000
  Ba2 Ba 0.25000 0.99496 0.37730 1.00000
  Ba3 Ba 0.25000 0.55412 0.38521 1.00000
  Ba4 Ba 0.25000 0.19435 0.89444 1.00000
  Ba5 Ba 0.75000 0.00504 0.62270 1.00000
  Ba6 Ba 0.75000 0.44588 0.61479 1.00000
  Ba7 Ba 0.75000 0.80565 0.10556 1.00000
  Ba8 Ba 0.75000 0.28154 0.30331 1.00000
  W1 W 0.25000 0.22996 0.59682 1.00000
  W2 W 0.75000 0.77004 0.40318 1.00000
  Br1 Br 0.75000 0.67018 0.83764 1.00000
  Br2 Br 0.25000 0.32982 0.16236 1.00000
  Br3 Br 0.75000 0.15425 0.89982 1.00000
  Br4 Br 0.25000 0.84575 0.10018 1.00000
  N1 N 0.75000 0.95906 0.29648 1.00000
  N2 N 0.50517 0.75617 0.50128 1.00000
  N3 N 0.00517 0.24383 0.49872 1.00000
  N4 N 0.49483 0.24383 0.49872 1.00000
  N5 N 0.25000 0.39362 0.69210 1.00000
  N6 N 0.25000 0.04094 0.70352 1.00000
  N7 N 0.99483 0.75617 0.50128 1.00000
  N8 N 0.75000 0.60638 0.30790 1.00000

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