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CaTa

Alexandria ALEX

Alex-ID: agm005444585 · Space group: Cm (#8)

Basic Information

Formula
CaTa
Alex-ID
agm005444585
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.43
ų
Cell a
8.3561
Å
Cell b
8.3561
Å
Cell c
6.6129
Å
α angle
70.66
°
β angle
70.66
°
γ angle
21.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTa
Ca
3.00 · 50.0%
Ta
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5904
eV/atom
Formation energy
0.5904
eV/atom
Corrected total energy
-38.0214
eV
Raw total energy
-38.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1692_spg8

Decomposition

Ta Ca

Computed at

2023-03-19 07:12:02.472114

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: agm005444585).

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 agm005444585
data_agm005444585
_cell_length_a     8.35606
_cell_length_b     8.35606
_cell_length_c     6.61293
_cell_angle_alpha  70.66352
_cell_angle_beta   70.66352
_cell_angle_gamma  21.51451
_cell_volume       159.42904
_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 0.97627 0.97627 0.98706 1.00000
  Ca2 Ca 0.68873 0.68873 0.73190 1.00000
  Ca3 Ca 0.62957 0.62957 0.29448 1.00000
  Ta1 Ta 0.32030 0.32030 0.32899 1.00000
  Ta2 Ta 0.90350 0.90350 0.56128 1.00000
  Ta3 Ta 0.31497 0.31497 0.92962 1.00000
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