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Ca3Sc(TaN3)2

Alexandria ALEX

Alex-ID: agm040708070 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Sc(TaN3)2
Alex-ID
agm040708070
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.67
ų
Cell a
5.5766
Å
Cell b
5.5766
Å
Cell c
5.8597
Å
α angle
80.85
°
β angle
99.15
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sc(TaN3)2
Ca
3.00 · 25.0%
Sc
1.00 · 8.3%
Ta
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.5582
eV/atom
Corrected total energy
-102.4565
eV
Raw total energy
-102.4565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sc7TaN8 Ca2TaN3 ScTaN2

Computed at

2025-01-05 20:17:44

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: agm040708070).

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 agm040708070
data_agm040708070
_cell_length_a     5.57656
_cell_length_b     5.57656
_cell_length_c     5.85975
_cell_angle_alpha  80.85296
_cell_angle_beta   99.14704
_cell_angle_gamma  60.02628
_cell_volume       149.67070
_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 0.16519 0.16519 0.00000 1.00000
  Ca2 Ca 0.83481 0.83481 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.33323 0.33323 0.50000 1.00000
  Ta2 Ta 0.66677 0.66677 0.50000 1.00000
  N1 N 0.41672 0.92944 0.71084 1.00000
  N2 N 0.27603 0.72397 0.28926 1.00000
  N3 N 0.58328 0.07056 0.28916 1.00000
  N4 N 0.07056 0.58328 0.71084 1.00000
  N5 N 0.72397 0.27603 0.71074 1.00000
  N6 N 0.92944 0.41672 0.28916 1.00000
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