Navigation

HEAS Data Platform · Materials Science Database

AcBe(NO4)2

Alexandria ALEX

Alex-ID: agm004875215 · Space group: C2/m (#12)

Basic Information

Formula
AcBe(NO4)2
Alex-ID
agm004875215
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.25
ų
Cell a
4.6632
Å
Cell b
5.1846
Å
Cell c
6.3585
Å
α angle
67.45
°
β angle
68.49
°
γ angle
63.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBe(NO4)2
Ac
1.00 · 8.3%
Be
1.00 · 8.3%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4066
eV/atom
Formation energy
-1.4482
eV/atom
Corrected total energy
-80.7831
eV
Raw total energy
-75.1648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
7.1084
Total magnetisation
0.9646
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

Be4N6O19 AcNO4 NO4 BeO

Computed at

2022-08-10 10:27:09.575603

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: agm004875215).

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 agm004875215
data_agm004875215
_cell_length_a     4.66324
_cell_length_b     5.18464
_cell_length_c     6.35846
_cell_angle_alpha  67.45278
_cell_angle_beta   68.48801
_cell_angle_gamma  63.27446
_cell_volume       123.24545
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.30559 0.22556 0.16326 1.00000
  N2 N 0.69441 0.77444 0.83674 1.00000
  O1 O 0.85657 0.61331 0.67355 1.00000
  O2 O 0.67422 0.60582 0.04573 1.00000
  O3 O 0.14343 0.38669 0.32645 1.00000
  O4 O 0.32578 0.39418 0.95427 1.00000
  O5 O 0.62736 0.02375 0.21874 1.00000
  O6 O 0.37264 0.97625 0.78126 1.00000
  O7 O 0.13015 0.02375 0.21874 1.00000
  O8 O 0.86985 0.97625 0.78126 1.00000
Get direct link