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Ac2TaTiN5

Alexandria ALEX

Alex-ID: agm005149959 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2TaTiN5
Alex-ID
agm005149959
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
273.66
ų
Cell a
3.4209
Å
Cell b
7.5315
Å
Cell c
10.9069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TaTiN5
Ac
4.00 · 22.2%
Ta
2.00 · 11.1%
Ti
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-1.4655
eV/atom
Corrected total energy
-161.8318
eV
Raw total energy
-161.8318
eV

Electronic Structure

Indirect band gap
0.6761
eV
Direct band gap
0.8383
eV
DOS at Fermi level
-0.0547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac3(TiN3)2 Ti5N6 AcN2 Ac3(TaN3)2

Computed at

2023-01-25 20:38:05.666301

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: agm005149959).

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 agm005149959
data_agm005149959
_cell_length_a     3.42085
_cell_length_b     7.53151
_cell_length_c     10.90687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12656
_cell_volume       273.66409
_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
  Ac1 Ac 0.86778 0.73557 0.81117 1.00000
  Ac2 Ac 0.10762 0.21525 0.68076 1.00000
  Ac3 Ac 0.13222 0.26443 0.31117 1.00000
  Ac4 Ac 0.89238 0.78475 0.18076 1.00000
  Ta1 Ta 0.78582 0.57163 0.52268 1.00000
  Ta2 Ta 0.21418 0.42837 0.02268 1.00000
  Ti1 Ti 0.55558 0.11117 0.94821 1.00000
  Ti2 Ti 0.44442 0.88883 0.44821 1.00000
  N1 N 0.34431 0.68863 0.00146 1.00000
  N2 N 0.68344 0.36688 0.89121 1.00000
  N3 N 0.49831 0.99662 0.79377 1.00000
  N4 N 0.28626 0.57251 0.64117 1.00000
  N5 N 0.94969 0.89938 0.53354 1.00000
  N6 N 0.65569 0.31137 0.50146 1.00000
  N7 N 0.31656 0.63312 0.39121 1.00000
  N8 N 0.50169 0.00338 0.29377 1.00000
  N9 N 0.71374 0.42749 0.14117 1.00000
  N10 N 0.05031 0.10062 0.03354 1.00000
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