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ScPa2TiN5

Alexandria ALEX

Alex-ID: agm005149948 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ScPa2TiN5
Alex-ID
agm005149948
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
225.01
ų
Cell a
3.3568
Å
Cell b
6.8394
Å
Cell c
10.1096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPa2TiN5
Sc
2.00 · 11.1%
Pa
4.00 · 22.2%
Ti
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-1.7856
eV/atom
Corrected total energy
-178.1127
eV
Raw total energy
-178.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
13.0230
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

ScTiN2 Pa2N3

Computed at

2023-01-16 22:13:11.787953

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: agm005149948).

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 agm005149948
data_agm005149948
_cell_length_a     3.35685
_cell_length_b     6.83944
_cell_length_c     10.10958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.20568
_cell_volume       225.00800
_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
  Sc1 Sc 0.78705 0.57411 0.50360 1.00000
  Sc2 Sc 0.21295 0.42589 0.00360 1.00000
  Pa1 Pa 0.85750 0.71499 0.79176 1.00000
  Pa2 Pa 0.11161 0.22323 0.68847 1.00000
  Pa3 Pa 0.14250 0.28501 0.29176 1.00000
  Pa4 Pa 0.88839 0.77677 0.18847 1.00000
  Ti1 Ti 0.52681 0.05362 0.96902 1.00000
  Ti2 Ti 0.47319 0.94638 0.46902 1.00000
  N1 N 0.37511 0.75022 0.00592 1.00000
  N2 N 0.68172 0.36344 0.86314 1.00000
  N3 N 0.48835 0.97671 0.77792 1.00000
  N4 N 0.28035 0.56070 0.66174 1.00000
  N5 N 0.94783 0.89567 0.56240 1.00000
  N6 N 0.62489 0.24978 0.50592 1.00000
  N7 N 0.31828 0.63656 0.36314 1.00000
  N8 N 0.51165 0.02329 0.27792 1.00000
  N9 N 0.71965 0.43930 0.16174 1.00000
  N10 N 0.05217 0.10433 0.06240 1.00000
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