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TaRe2B

Alexandria ALEX

Alex-ID: agm005772837 · Space group: Cmcm (#63)

Basic Information

Formula
TaRe2B
Alex-ID
agm005772837
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.57
ų
Cell a
3.0945
Å
Cell b
4.9781
Å
Cell c
7.2783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaRe2B
Ta
2.00 · 25.0%
Re
4.00 · 50.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.4142
eV/atom
Corrected total energy
-90.1662
eV
Raw total energy
-90.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
3.1545
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Ta2ReB2 Re

Computed at

2023-07-11 19:52:08.585946

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: agm005772837).

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 agm005772837
data_agm005772837
_cell_length_a     3.09454
_cell_length_b     4.97808
_cell_length_c     7.27828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.10837
_cell_volume       106.56743
_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
  Ta1 Ta 0.93468 0.86934 0.25000 1.00000
  Ta2 Ta 0.06532 0.13066 0.75000 1.00000
  Re1 Re 0.35758 0.71521 0.55366 1.00000
  Re2 Re 0.64242 0.28479 0.44634 1.00000
  Re3 Re 0.35758 0.71521 0.94634 1.00000
  Re4 Re 0.64242 0.28479 0.05366 1.00000
  B1 B 0.76949 0.53904 0.75000 1.00000
  B2 B 0.23051 0.46096 0.25000 1.00000
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