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Ac2Bi2Se7

Alexandria ALEX

Alex-ID: agm003323481 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac2Bi2Se7
Alex-ID
agm003323481
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
353.49
ų
Cell a
7.5501
Å
Cell b
6.2315
Å
Cell c
7.5501
Å
α angle
89.99
°
β angle
95.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Bi2Se7
Ac
2.00 · 18.2%
Bi
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2958
eV/atom
Formation energy
-0.8452
eV/atom
Corrected total energy
-49.7107
eV
Raw total energy
-49.7107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
5.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_136_spg8

Decomposition

AcSe2 Bi2Se3

Computed at

2022-01-26 14:05:21.346437

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: agm003323481).

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 agm003323481
data_agm003323481
_cell_length_a     7.55011
_cell_length_b     6.23151
_cell_length_c     7.55011
_cell_angle_alpha  89.98719
_cell_angle_beta   95.65339
_cell_angle_gamma  90.01281
_cell_volume       353.49376
_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 0.76248 0.50000 0.76248 1.00000
  Ac2 Ac 0.23752 0.50000 0.23752 1.00000
  Bi1 Bi 0.73092 0.99997 0.26908 1.00000
  Bi2 Bi 0.26908 0.00003 0.73092 1.00000
  Se1 Se 0.99972 0.25992 0.50040 1.00000
  Se2 Se 0.50040 0.74008 0.99972 1.00000
  Se3 Se 0.00028 0.74008 0.49960 1.00000
  Se4 Se 0.49960 0.25992 0.00028 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.50030 0.74856 0.49970 1.00000
  Se7 Se 0.49970 0.25144 0.50030 1.00000
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