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Ca4TaCl12

Alexandria ALEX

Alex-ID: agm099397332 · Space group: P1 (#1)

Basic Information

Formula
Ca4TaCl12
Alex-ID
agm099397332
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
524.21
ų
Cell a
4.7026
Å
Cell b
11.4349
Å
Cell c
10.1559
Å
α angle
73.73
°
β angle
90.18
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TaCl12
Ca
4.00 · 23.5%
Ta
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-2.3731
eV/atom
Corrected total energy
-75.2498
eV
Raw total energy
-75.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
1.0922
Total magnetisation
0.1076
μB

Additional Information

Prototype ID

AB4C12_1584_spg1

Decomposition

Ta2Cl5 TaCl5 CaCl2

Computed at

2025-04-13 11:05:34

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: agm099397332).

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 agm099397332
data_agm099397332
_cell_length_a     4.70255
_cell_length_b     11.43490
_cell_length_c     10.15590
_cell_angle_alpha  73.72635
_cell_angle_beta   90.18257
_cell_angle_gamma  89.53341
_cell_volume       524.20869
_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 0.70882 0.75634 0.00257 1.00000
  Ca2 Ca 0.19995 0.43823 0.82410 1.00000
  Ca3 Ca 0.20706 0.02677 0.68381 1.00000
  Ca4 Ca 0.70739 0.78356 0.49208 1.00000
  Ta1 Ta 0.69633 0.23662 0.24469 1.00000
  Cl1 Cl 0.69875 0.33481 0.98893 1.00000
  Cl2 Cl 0.20473 0.61325 0.96108 1.00000
  Cl3 Cl 0.70036 0.14300 0.49448 1.00000
  Cl4 Cl 0.20602 0.89668 0.47688 1.00000
  Cl5 Cl 0.69593 0.04632 0.19959 1.00000
  Cl6 Cl 0.68567 0.42898 0.27817 1.00000
  Cl7 Cl 0.21243 0.91225 0.96264 1.00000
  Cl8 Cl 0.69908 0.55565 0.67496 1.00000
  Cl9 Cl 0.19539 0.23619 0.24287 1.00000
  Cl10 Cl 0.77200 0.71932 0.26864 1.00000
  Cl11 Cl 0.19988 0.24589 0.72747 1.00000
  Cl12 Cl 0.71023 0.87613 0.72704 1.00000
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