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Ac(Be4N3)2

Alexandria ALEX

Alex-ID: agm072943072 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Be4N3)2
Alex-ID
agm072943072
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
134.79
ų
Cell a
5.1313
Å
Cell b
5.1313
Å
Cell c
5.1313
Å
α angle
92.24
°
β angle
92.24
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Be4N3)2
Ac
1.00 · 6.7%
Be
8.00 · 53.3%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-1.0372
eV/atom
Corrected total energy
-97.1908
eV
Raw total energy
-97.1908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4876
eV
DOS at Fermi level
1.1766
Total magnetisation
0.6120
μB

Additional Information

Prototype ID

AB6C8_99_spg148

Decomposition

Be3N2 Ac AcN

Computed at

2024-10-05 10:37:25.168487

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: agm072943072).

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 agm072943072
data_agm072943072
_cell_length_a     5.13132
_cell_length_b     5.13132
_cell_length_c     5.13132
_cell_angle_alpha  92.24172
_cell_angle_beta   92.24172
_cell_angle_gamma  92.24172
_cell_volume       134.79109
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.82847 0.82847 0.82847 1.00000
  Be2 Be 0.17153 0.17153 0.17153 1.00000
  Be3 Be 0.65399 0.95699 0.15115 1.00000
  Be4 Be 0.15115 0.65399 0.95699 1.00000
  Be5 Be 0.95699 0.15115 0.65399 1.00000
  Be6 Be 0.34601 0.04301 0.84885 1.00000
  Be7 Be 0.84885 0.34601 0.04301 1.00000
  Be8 Be 0.04301 0.84885 0.34601 1.00000
  N1 N 0.10723 0.82882 0.67139 1.00000
  N2 N 0.67139 0.10723 0.82882 1.00000
  N3 N 0.82882 0.67139 0.10723 1.00000
  N4 N 0.89277 0.17118 0.32861 1.00000
  N5 N 0.32861 0.89277 0.17118 1.00000
  N6 N 0.17118 0.32861 0.89277 1.00000
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