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AcPaTiN4

Alexandria ALEX

Alex-ID: agm005049082 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcPaTiN4
Alex-ID
agm005049082
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.51
ų
Cell a
5.5658
Å
Cell b
5.6692
Å
Cell c
6.9953
Å
α angle
90.00
°
β angle
113.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPaTiN4
Ac
2.00 · 14.3%
Pa
2.00 · 14.3%
Ti
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-1.5577
eV/atom
Corrected total energy
-128.4322
eV
Raw total energy
-128.4322
eV

Electronic Structure

Indirect band gap
0.2216
eV
Direct band gap
0.2340
eV
DOS at Fermi level
0.4161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ac(PaN2)3 Ac3(TiN3)2 Pa7N12 TiN

Computed at

2022-07-15 17:41:26.480268

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: agm005049082).

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 agm005049082
data_agm005049082
_cell_length_a     5.56581
_cell_length_b     5.66922
_cell_length_c     6.99532
_cell_angle_alpha  90.00000
_cell_angle_beta   113.44223
_cell_angle_gamma  90.00000
_cell_volume       202.51031
_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 0.60507 0.75000 0.21014 1.00000
  Ac2 Ac 0.39493 0.25000 0.78986 1.00000
  Pa1 Pa 0.11596 0.25000 0.23191 1.00000
  Pa2 Pa 0.88404 0.75000 0.76809 1.00000
  Ti1 Ti 0.26509 0.75000 0.53017 1.00000
  Ti2 Ti 0.73491 0.25000 0.46983 1.00000
  N1 N 0.95412 0.25000 0.90824 1.00000
  N2 N 0.41240 0.75000 0.82479 1.00000
  N3 N 0.04588 0.75000 0.09176 1.00000
  N4 N 0.58760 0.25000 0.17521 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.50000 1.00000
  N7 N 0.50000 0.00000 0.50000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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