Navigation

HEAS Data Platform · Materials Science Database

AcCdSnF

Alexandria ALEX

Alex-ID: agm005203091 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcCdSnF
Alex-ID
agm005203091
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
192.80
ų
Cell a
4.5692
Å
Cell b
4.5692
Å
Cell c
9.2348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCdSnF
Ac
2.00 · 25.0%
Cd
2.00 · 25.0%
Sn
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-1.7594
eV/atom
Corrected total energy
-34.9857
eV
Raw total energy
-34.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Ac4Cd5Sn6 AcCd11 AcSn3 AcF3

Computed at

2022-07-10 11:42:38.281122

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: agm005203091).

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 agm005203091
data_agm005203091
_cell_length_a     4.56924
_cell_length_b     4.56924
_cell_length_c     9.23480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.80343
_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 0.00000 0.50000 0.83810 1.00000
  Ac2 Ac 0.50000 0.00000 0.16190 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.70538 1.00000
  Sn2 Sn 0.00000 0.50000 0.29462 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
Get direct link