Navigation

HEAS Data Platform · Materials Science Database

Ac3Se3F2

Alexandria ALEX

Alex-ID: agm003326751 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Se3F2
Alex-ID
agm003326751
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
419.20
ų
Cell a
4.1200
Å
Cell b
7.0979
Å
Cell c
14.9797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Se3F2
Ac
6.00 · 37.5%
Se
6.00 · 37.5%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-2.7280
eV/atom
Corrected total energy
-94.9240
eV
Raw total energy
-94.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_127_spg63

Decomposition

AcSeF AcSe

Computed at

2022-01-22 18:03:42.579671

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: agm003326751).

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 agm003326751
data_agm003326751
_cell_length_a     4.11997
_cell_length_b     7.09788
_cell_length_c     14.97970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.87146
_cell_volume       419.19753
_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 0.62590 0.25180 0.44623 1.00000
  Ac2 Ac 0.37410 0.74820 0.94623 1.00000
  Ac3 Ac 0.62590 0.25180 0.05377 1.00000
  Ac4 Ac 0.37410 0.74820 0.55377 1.00000
  Ac5 Ac 0.35553 0.71105 0.25000 1.00000
  Ac6 Ac 0.64447 0.28895 0.75000 1.00000
  Se1 Se 0.94899 0.89798 0.39187 1.00000
  Se2 Se 0.05101 0.10202 0.89187 1.00000
  Se3 Se 0.94899 0.89798 0.10813 1.00000
  Se4 Se 0.05101 0.10202 0.60813 1.00000
  Se5 Se 0.68402 0.36803 0.25000 1.00000
  Se6 Se 0.31598 0.63197 0.75000 1.00000
  F1 F 0.75624 0.51248 0.93095 1.00000
  F2 F 0.24376 0.48752 0.43095 1.00000
  F3 F 0.75624 0.51248 0.56905 1.00000
  F4 F 0.24376 0.48752 0.06905 1.00000
Get direct link