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BaIN

Alexandria ALEX

Alex-ID: agm005609893 · Space group: P2_1/c (#14)

Basic Information

Formula
BaIN
Alex-ID
agm005609893
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
500.47
ų
Cell a
4.5634
Å
Cell b
10.7265
Å
Cell c
10.5415
Å
α angle
75.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIN
Ba
4.00 · 33.3%
I
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2391
eV/atom
Formation energy
-1.0383
eV/atom
Corrected total energy
-58.1604
eV
Raw total energy
-58.1604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
11.4719
Total magnetisation
3.3462
μB

Additional Information

Prototype ID

ABC_9473_spg14

Decomposition

BaI2 BaN2

Computed at

2023-06-18 02:28:27.802008

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: agm005609893).

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 agm005609893
data_agm005609893
_cell_length_a     4.56343
_cell_length_b     10.72652
_cell_length_c     10.54151
_cell_angle_alpha  75.90310
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.46503
_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 0.73905 0.42558 0.28568 1.00000
  Ba2 Ba 0.23905 0.07442 0.71432 1.00000
  Ba3 Ba 0.26095 0.57442 0.71432 1.00000
  Ba4 Ba 0.76095 0.92558 0.28568 1.00000
  I1 I 0.74896 0.34018 0.64725 1.00000
  I2 I 0.24896 0.15982 0.35275 1.00000
  I3 I 0.25104 0.65982 0.35275 1.00000
  I4 I 0.75104 0.84018 0.64725 1.00000
  N1 N 0.46120 0.01454 0.94461 1.00000
  N2 N 0.96120 0.48546 0.05539 1.00000
  N3 N 0.53880 0.98546 0.05539 1.00000
  N4 N 0.03880 0.51454 0.94461 1.00000
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