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Ac3Sb2N

Alexandria ALEX

Alex-ID: agm003415840 · Space group: C2/c (#15)

Basic Information

Formula
Ac3Sb2N
Alex-ID
agm003415840
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
407.97
ų
Cell a
6.7791
Å
Cell b
8.6986
Å
Cell c
7.8152
Å
α angle
99.67
°
β angle
115.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Sb2N
Ac
6.00 · 50.0%
Sb
4.00 · 33.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-1.1108
eV/atom
Corrected total energy
-70.3746
eV
Raw total energy
-70.3746
eV

Electronic Structure

Indirect band gap
0.2560
eV
Direct band gap
0.4184
eV
DOS at Fermi level
0.4296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1139_spg15

Decomposition

Ac2SbN AcSb

Computed at

2022-02-13 19:42:24.187961

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: agm003415840).

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 agm003415840
data_agm003415840
_cell_length_a     6.77912
_cell_length_b     8.69858
_cell_length_c     7.81520
_cell_angle_alpha  99.66891
_cell_angle_beta   115.70346
_cell_angle_gamma  90.00000
_cell_volume       407.97325
_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 0.39670 0.25000 1.00000 1.00000
  Ac2 Ac 0.60330 0.75000 0.00000 1.00000
  Ac3 Ac 0.06006 0.16312 0.28226 1.00000
  Ac4 Ac 0.77780 0.33688 0.71774 1.00000
  Ac5 Ac 0.22220 0.66312 0.28226 1.00000
  Ac6 Ac 0.93994 0.83688 0.71774 1.00000
  Sb1 Sb 0.73454 0.53220 0.34014 1.00000
  Sb2 Sb 0.60560 0.03220 0.34014 1.00000
  Sb3 Sb 0.39440 0.96780 0.65986 1.00000
  Sb4 Sb 0.26546 0.46780 0.65986 1.00000
  N1 N 0.95318 0.75000 0.00000 1.00000
  N2 N 0.04682 0.25000 1.00000 1.00000
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