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Ba2Fe5B4

Alexandria ALEX

Alex-ID: agm002256972 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Fe5B4
Alex-ID
agm002256972
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.04
ų
Cell a
5.1568
Å
Cell b
5.7141
Å
Cell c
6.5761
Å
α angle
72.07
°
β angle
66.91
°
γ angle
63.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe5B4
B
4.00 · 36.4%
Ba
2.00 · 18.2%
Fe
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3825
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-71.8538
eV
Raw total energy
-71.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.4116
Total magnetisation
10.0314
μB

Additional Information

Prototype ID

A2B4C5_0_spg12

Decomposition

Fe2B FeB Ba

Computed at

2019-01-10 07:53:36

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: agm002256972).

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 agm002256972
data_agm002256972
_cell_length_a     5.15681
_cell_length_b     5.71408
_cell_length_c     6.57615
_cell_angle_alpha  72.07008
_cell_angle_beta   66.91329
_cell_angle_gamma  63.17954
_cell_volume       157.04450
_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
  B1 B 0.41100 0.05463 0.12337 1.00000
  B2 B 0.58900 0.94537 0.87663 1.00000
  B3 B 0.77002 0.62457 0.83547 1.00000
  B4 B 0.22998 0.37543 0.16453 1.00000
  Ba1 Ba 0.28114 0.82222 0.61554 1.00000
  Ba2 Ba 0.71886 0.17778 0.38446 1.00000
  Fe1 Fe 0.15409 0.29266 0.88981 1.00000
  Fe2 Fe 0.84591 0.70734 0.11019 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.66329 0.29274 0.88973 1.00000
  Fe5 Fe 0.33671 0.70726 0.11027 1.00000
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