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Ac6MgSe8

Alexandria ALEX

Alex-ID: agm005997191 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac6MgSe8
Alex-ID
agm005997191
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
456.03
ų
Cell a
8.2244
Å
Cell b
8.2244
Å
Cell c
8.2244
Å
α angle
67.47
°
β angle
67.47
°
γ angle
67.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6MgSe8
Ac
6.00 · 40.0%
Mg
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-1.7548
eV/atom
Corrected total energy
-80.4927
eV
Raw total energy
-80.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_95_spg148

Decomposition

Ac2Se3 Mg AcSe

Computed at

2023-08-31 07:47:34.908246

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: agm005997191).

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 agm005997191
data_agm005997191
_cell_length_a     8.22442
_cell_length_b     8.22442
_cell_length_c     8.22442
_cell_angle_alpha  67.46638
_cell_angle_beta   67.46637
_cell_angle_gamma  67.46638
_cell_volume       456.02926
_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 0.08848 0.46756 0.69374 1.00000
  Ac2 Ac 0.30626 0.91152 0.53244 1.00000
  Ac3 Ac 0.53244 0.30626 0.91152 1.00000
  Ac4 Ac 0.46756 0.69374 0.08848 1.00000
  Ac5 Ac 0.69374 0.08848 0.46756 1.00000
  Ac6 Ac 0.91152 0.53244 0.30626 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.17390 0.65749 0.91410 1.00000
  Se2 Se 0.08590 0.82610 0.34251 1.00000
  Se3 Se 0.34251 0.08590 0.82610 1.00000
  Se4 Se 0.67355 0.67355 0.67355 1.00000
  Se5 Se 0.32645 0.32645 0.32645 1.00000
  Se6 Se 0.65749 0.91410 0.17390 1.00000
  Se7 Se 0.91410 0.17390 0.65749 1.00000
  Se8 Se 0.82610 0.34251 0.08590 1.00000
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