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Ca5Ta

Alexandria ALEX

Alex-ID: agm005463183 · Space group: P-62m (#189)

Basic Information

Formula
Ca5Ta
Alex-ID
agm005463183
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
204.61
ų
Cell a
6.3384
Å
Cell b
6.3384
Å
Cell c
5.8808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ta
Ca
5.00 · 83.3%
Ta
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4941
eV/atom
Formation energy
0.4941
eV/atom
Corrected total energy
-18.8981
eV
Raw total energy
-18.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1053
Total magnetisation
3.0138
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Ta Ca

Computed at

2023-03-19 06:41:45.286904

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: agm005463183).

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 agm005463183
data_agm005463183
_cell_length_a     6.33836
_cell_length_b     6.33836
_cell_length_c     5.88085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.60896
_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
  Ca1 Ca 0.69143 0.00000 0.00000 1.00000
  Ca2 Ca 0.30857 0.30857 0.00000 1.00000
  Ca3 Ca 0.00000 0.69143 0.00000 1.00000
  Ca4 Ca 0.66667 0.33333 0.50000 1.00000
  Ca5 Ca 0.33333 0.66667 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
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