Navigation

HEAS Data Platform · Materials Science Database

CaTa2As

Alexandria ALEX

Alex-ID: agm002811111 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CaTa2As
Alex-ID
agm002811111
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
192.23
ų
Cell a
4.4296
Å
Cell b
4.4296
Å
Cell c
10.2856
Å
α angle
77.57
°
β angle
77.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTa2As
As
2.00 · 25.0%
Ca
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1441
eV/atom
Formation energy
0.5450
eV/atom
Corrected total energy
-56.3533
eV
Raw total energy
-56.3533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.9799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ca16As11 Ta3As Ta

Computed at

2016-12-17 20:06:22

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: agm002811111).

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 agm002811111
data_agm002811111
_cell_length_a     4.42958
_cell_length_b     4.42958
_cell_length_c     10.28563
_cell_angle_alpha  77.56521
_cell_angle_beta   77.56521
_cell_angle_gamma  90.00000
_cell_volume       192.23094
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.75316 0.12500 0.25000 1.00000
  Ta2 Ta 0.99684 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.24684 0.75000 1.00000
  Ta4 Ta 0.87500 0.00316 0.75000 1.00000
Get direct link