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TaCrB

Alexandria ALEX

Alex-ID: agm005674129 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TaCrB
Alex-ID
agm005674129
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
208.30
ų
Cell a
3.1770
Å
Cell b
6.1890
Å
Cell c
10.5935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrB
Ta
6.00 · 33.3%
Cr
6.00 · 33.3%
B
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.5001
eV/atom
Corrected total energy
-177.9223
eV
Raw total energy
-177.9223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
11.7820
Total magnetisation
3.1687
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Ta2CrB2 Cr

Computed at

2023-06-16 21:53:17.169759

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: agm005674129).

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 agm005674129
data_agm005674129
_cell_length_a     3.17702
_cell_length_b     6.18900
_cell_length_c     10.59355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.29636
_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 0.00000 0.23726 0.95186 1.00000
  Ta2 Ta 0.00000 0.76274 0.04814 1.00000
  Ta3 Ta 0.00000 0.23726 0.54814 1.00000
  Ta4 Ta 0.00000 0.76274 0.45186 1.00000
  Ta5 Ta 0.00000 0.14669 0.25000 1.00000
  Ta6 Ta 0.00000 0.85331 0.75000 1.00000
  Cr1 Cr 0.50000 0.42824 0.12445 1.00000
  Cr2 Cr 0.50000 0.57176 0.87555 1.00000
  Cr3 Cr 0.50000 0.42824 0.37555 1.00000
  Cr4 Cr 0.50000 0.57176 0.62445 1.00000
  Cr5 Cr 0.50000 0.79405 0.25000 1.00000
  Cr6 Cr 0.50000 0.20595 0.75000 1.00000
  B1 B 0.50000 0.05173 0.08749 1.00000
  B2 B 0.50000 0.94827 0.91251 1.00000
  B3 B 0.50000 0.05173 0.41251 1.00000
  B4 B 0.50000 0.94827 0.58749 1.00000
  B5 B 0.00000 0.54816 0.25000 1.00000
  B6 B 0.00000 0.45184 0.75000 1.00000
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