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HEAS Data Platform · Materials Science Database

ZrTa2VC4

Alexandria ALEX

Alex-ID: agm032452167 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrTa2VC4
Alex-ID
agm032452167
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
179.50
ų
Cell a
6.3300
Å
Cell b
6.3300
Å
Cell c
6.3300
Å
α angle
120.14
°
β angle
119.74
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa2VC4
Zr
2.00 · 12.5%
Ta
4.00 · 25.0%
V
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.5450
eV/atom
Corrected total energy
-165.2555
eV
Raw total energy
-165.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.7031
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrTa2C3 V6C5 C

Computed at

2024-08-13 18:39:25.525440

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: agm032452167).

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 agm032452167
data_agm032452167
_cell_length_a     6.32995
_cell_length_b     6.32995
_cell_length_c     6.32995
_cell_angle_alpha  120.14107
_cell_angle_beta   119.74041
_cell_angle_gamma  90.10303
_cell_volume       179.50136
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.50000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  C1 C 0.76123 0.25199 0.50924 1.00000
  C2 C 0.24274 0.25199 0.99076 1.00000
  C3 C 0.75726 0.74801 0.00924 1.00000
  C4 C 0.23877 0.74801 0.49076 1.00000
  C5 C 0.75447 0.74933 0.49486 1.00000
  C6 C 0.75447 0.25960 0.00514 1.00000
  C7 C 0.24553 0.74040 0.99486 1.00000
  C8 C 0.24553 0.25067 0.50514 1.00000
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