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Ac(FeB3)2

Alexandria ALEX

Alex-ID: agm005642193 · Space group: Immm (#71)

Basic Information

Formula
Ac(FeB3)2
Alex-ID
agm005642193
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
86.76
ų
Cell a
3.2116
Å
Cell b
5.5204
Å
Cell c
5.5204
Å
α angle
71.76
°
β angle
73.09
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(FeB3)2
Ac
1.00 · 11.1%
Fe
2.00 · 22.2%
B
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-64.2852
eV
Raw total energy
-64.2852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0892
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_1445_spg71

Decomposition

Fe2B Ac AcB6

Computed at

2023-07-06 11:15:45.125003

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: agm005642193).

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 agm005642193
data_agm005642193
_cell_length_a     3.21161
_cell_length_b     5.52041
_cell_length_c     5.52041
_cell_angle_alpha  71.75701
_cell_angle_beta   73.08903
_cell_angle_gamma  73.08903
_cell_volume       86.75773
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.84340 0.65660 0.65660 1.00000
  Fe2 Fe 0.15660 0.34340 0.34340 1.00000
  B1 B 0.69770 0.07185 0.53275 1.00000
  B2 B 0.30230 0.92815 0.46725 1.00000
  B3 B 0.30230 0.46725 0.92815 1.00000
  B4 B 0.50000 0.63406 0.36594 1.00000
  B5 B 0.50000 0.36594 0.63406 1.00000
  B6 B 0.69770 0.53275 0.07185 1.00000
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