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Th6BeN8

Alexandria ALEX

Alex-ID: agm072114017 · Space group: R-3 (#148)

Basic Information

Formula
Th6BeN8
Alex-ID
agm072114017
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
303.77
ų
Cell a
6.9919
Å
Cell b
6.9919
Å
Cell c
6.9919
Å
α angle
104.21
°
β angle
104.21
°
γ angle
104.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6BeN8
Th
6.00 · 40.0%
Be
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-1.5468
eV/atom
Corrected total energy
-135.0824
eV
Raw total energy
-135.0823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1578
eV
DOS at Fermi level
4.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Th3N4 Be3N2 ThN

Computed at

2024-10-05 10:54:27.631103

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: agm072114017).

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 agm072114017
data_agm072114017
_cell_length_a     6.99195
_cell_length_b     6.99195
_cell_length_c     6.99195
_cell_angle_alpha  104.20607
_cell_angle_beta   104.20607
_cell_angle_gamma  104.20607
_cell_volume       303.76798
_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
  Th1 Th 0.52822 0.31541 0.14724 1.00000
  Th2 Th 0.14724 0.52822 0.31541 1.00000
  Th3 Th 0.31541 0.14724 0.52822 1.00000
  Th4 Th 0.47178 0.68459 0.85276 1.00000
  Th5 Th 0.85276 0.47178 0.68459 1.00000
  Th6 Th 0.68459 0.85276 0.47178 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  N1 N 0.18048 0.18048 0.18048 1.00000
  N2 N 0.81952 0.81952 0.81952 1.00000
  N3 N 0.16672 0.42873 0.61495 1.00000
  N4 N 0.61495 0.16672 0.42873 1.00000
  N5 N 0.42873 0.61495 0.16672 1.00000
  N6 N 0.83328 0.57127 0.38505 1.00000
  N7 N 0.38505 0.83328 0.57127 1.00000
  N8 N 0.57127 0.38505 0.83328 1.00000
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