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Ac4SbN2O

Alexandria ALEX

Alex-ID: agm004787409 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Ac4SbN2O
Alex-ID
agm004787409
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
238.70
ų
Cell a
6.2954
Å
Cell b
7.4884
Å
Cell c
7.4884
Å
α angle
49.73
°
β angle
65.14
°
γ angle
65.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SbN2O
Ac
4.00 · 50.0%
Sb
1.00 · 12.5%
N
2.00 · 25.0%
O
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-1.4954
eV/atom
Corrected total energy
-53.3822
eV
Raw total energy
-52.6799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3213
eV
DOS at Fermi level
2.1201
Total magnetisation
0.9487
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Ac6N5O Ac Ac2SbN Ac2O3

Computed at

2023-01-27 16:02:48.920118

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: agm004787409).

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 agm004787409
data_agm004787409
_cell_length_a     6.29543
_cell_length_b     7.48843
_cell_length_c     7.48843
_cell_angle_alpha  49.72781
_cell_angle_beta   65.14373
_cell_angle_gamma  65.14373
_cell_volume       238.70292
_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 0.44072 0.14091 0.55921 1.00000
  Ac2 Ac 0.14084 0.85909 0.44079 1.00000
  Ac3 Ac 0.85916 0.55921 0.14091 1.00000
  Ac4 Ac 0.55928 0.44079 0.85909 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24990 0.25010 0.25010 1.00000
  N2 N 0.75010 0.74990 0.74990 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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