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LaReB14

Alexandria ALEX

Alex-ID: agm005754976 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaReB14
Alex-ID
agm005754976
Elements
3
Sites
32
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
269.46
ų
Cell a
5.8929
Å
Cell b
7.4899
Å
Cell c
7.4899
Å
α angle
67.76
°
β angle
66.83
°
γ angle
66.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaReB14
La
2.00 · 6.3%
Re
2.00 · 6.3%
B
28.00 · 87.5%

Energy & Stability

Energy above hull
0.2624
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-223.7158
eV
Raw total energy
-223.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2165
eV
DOS at Fermi level
7.8157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_1_spg74

Decomposition

LaB6 ReB2 B

Computed at

2023-07-18 14:11:15.479286

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: agm005754976).

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 agm005754976
data_agm005754976
_cell_length_a     5.89292
_cell_length_b     7.48995
_cell_length_c     7.48995
_cell_angle_alpha  67.76074
_cell_angle_beta   66.83449
_cell_angle_gamma  66.83449
_cell_volume       269.46315
_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
  La1 La 0.25000 0.37577 0.12423 1.00000
  La2 La 0.75000 0.62423 0.87577 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  B1 B 0.66614 0.37135 0.29637 1.00000
  B2 B 0.33386 0.62865 0.70363 1.00000
  B3 B 0.16614 0.79637 0.87135 1.00000
  B4 B 0.83386 0.20363 0.12865 1.00000
  B5 B 0.11955 0.24570 0.51520 1.00000
  B6 B 0.88045 0.75430 0.48480 1.00000
  B7 B 0.61955 0.01520 0.74570 1.00000
  B8 B 0.38045 0.98480 0.25430 1.00000
  B9 B 0.08339 0.08366 0.74957 1.00000
  B10 B 0.91661 0.91634 0.25043 1.00000
  B11 B 0.58339 0.24957 0.58366 1.00000
  B12 B 0.41661 0.75043 0.41634 1.00000
  B13 B 0.72329 0.59920 0.27983 1.00000
  B14 B 0.60231 0.40080 0.72017 1.00000
  B15 B 0.22329 0.77983 0.09920 1.00000
  B16 B 0.10231 0.22017 0.90080 1.00000
  B17 B 0.27671 0.40080 0.72017 1.00000
  B18 B 0.39769 0.59920 0.27983 1.00000
  B19 B 0.77671 0.22017 0.90080 1.00000
  B20 B 0.89769 0.77983 0.09920 1.00000
  B21 B 0.32384 0.97295 0.87208 1.00000
  B22 B 0.16886 0.02705 0.12792 1.00000
  B23 B 0.82384 0.37208 0.47295 1.00000
  B24 B 0.66886 0.62792 0.52705 1.00000
  B25 B 0.67616 0.02705 0.12792 1.00000
  B26 B 0.83114 0.97295 0.87208 1.00000
  B27 B 0.17616 0.62792 0.52705 1.00000
  B28 B 0.33114 0.37208 0.47295 1.00000
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