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TaBeZn

Alexandria ALEX

Alex-ID: agm005688875 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TaBeZn
Alex-ID
agm005688875
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.43
ų
Cell a
3.5128
Å
Cell b
3.5128
Å
Cell c
6.8991
Å
α angle
104.75
°
β angle
104.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBeZn
Ta
2.00 · 33.3%
Be
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-34.3710
eV
Raw total energy
-34.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ta3Be2 TaBe3 TaZn2

Computed at

2023-06-17 00:55:45.929060

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: agm005688875).

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 agm005688875
data_agm005688875
_cell_length_a     3.51285
_cell_length_b     3.51285
_cell_length_c     6.89908
_cell_angle_alpha  104.74919
_cell_angle_beta   104.74920
_cell_angle_gamma  90.00001
_cell_volume       79.42577
_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 0.67999 0.67999 0.35998 1.00000
  Ta2 Ta 0.32001 0.32001 0.64002 1.00000
  Be1 Be 0.12765 0.12765 0.25530 1.00000
  Be2 Be 0.87235 0.87235 0.74470 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
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