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TaBeNi

Alexandria ALEX

Alex-ID: agm069606490 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaBeNi
Alex-ID
agm069606490
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
144.74
ų
Cell a
3.2657
Å
Cell b
6.2179
Å
Cell c
7.1277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBeNi
Ta
4.00 · 33.3%
Be
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3362
eV/atom
Corrected total energy
-89.4857
eV
Raw total energy
-89.4857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.4096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Ta2Ni Ta6Be15Ni8 TaNi3

Computed at

2024-10-26 10:46:24.490999

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: agm069606490).

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 agm069606490
data_agm069606490
_cell_length_a     3.26575
_cell_length_b     6.21794
_cell_length_c     7.12766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.73565
_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 0.25000 0.47349 0.67429 1.00000
  Ta2 Ta 0.75000 0.02651 0.17429 1.00000
  Ta3 Ta 0.25000 0.97349 0.82571 1.00000
  Ta4 Ta 0.75000 0.52651 0.32571 1.00000
  Be1 Be 0.75000 0.77073 0.62044 1.00000
  Be2 Be 0.75000 0.27073 0.87956 1.00000
  Be3 Be 0.25000 0.22927 0.37956 1.00000
  Be4 Be 0.25000 0.72927 0.12044 1.00000
  Ni1 Ni 0.75000 0.64069 0.93156 1.00000
  Ni2 Ni 0.75000 0.14069 0.56844 1.00000
  Ni3 Ni 0.25000 0.85931 0.43156 1.00000
  Ni4 Ni 0.25000 0.35931 0.06844 1.00000
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