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Ba(B3C)2

Alexandria ALEX

Alex-ID: agm005753890 · Space group: Fmmm (#69)

Basic Information

Formula
Ba(B3C)2
Alex-ID
agm005753890
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
96.75
ų
Cell a
6.7160
Å
Cell b
4.4679
Å
Cell c
5.6985
Å
α angle
70.18
°
β angle
90.00
°
γ angle
138.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(B3C)2
Ba
1.00 · 11.1%
B
6.00 · 66.7%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5436
eV/atom
Formation energy
0.2254
eV/atom
Corrected total energy
-58.4063
eV
Raw total energy
-58.4063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0743
eV
DOS at Fermi level
2.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1824_spg69

Decomposition

BaB6 C

Computed at

2023-07-06 11:15:20.822500

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: agm005753890).

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 agm005753890
data_agm005753890
_cell_length_a     6.71604
_cell_length_b     4.46794
_cell_length_c     5.69851
_cell_angle_alpha  70.17575
_cell_angle_beta   90.00000
_cell_angle_gamma  138.72759
_cell_volume       96.74577
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.56643 0.40563 0.59443 1.00000
  B2 B 0.43357 0.59437 0.40557 1.00000
  B3 B 0.16080 0.59437 0.40557 1.00000
  B4 B 0.24985 1.00000 0.50000 1.00000
  B5 B 0.75015 0.00000 0.50000 1.00000
  B6 B 0.83920 0.40563 0.59443 1.00000
  C1 C 0.56975 0.13950 0.86042 1.00000
  C2 C 0.43025 0.86050 0.13958 1.00000
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