Navigation

HEAS Data Platform · Materials Science Database

AcZrSn

Alexandria ALEX

Alex-ID: agm005688720 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AcZrSn
Alex-ID
agm005688720
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.78
ų
Cell a
4.5476
Å
Cell b
4.5476
Å
Cell c
9.5413
Å
α angle
103.79
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZrSn
Ac
2.00 · 33.3%
Zr
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-36.1898
eV
Raw total energy
-36.1898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.5109
Total magnetisation
1.7407
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Zr5Sn3 Ac4Sn3 Zr

Computed at

2023-06-18 15:27:09.177417

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: agm005688720).

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 agm005688720
data_agm005688720
_cell_length_a     4.54757
_cell_length_b     4.54757
_cell_length_c     9.54135
_cell_angle_alpha  103.78672
_cell_angle_beta   103.78676
_cell_angle_gamma  90.00000
_cell_volume       185.77547
_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 0.67620 0.67620 0.35240 1.00000
  Ac2 Ac 0.32380 0.32380 0.64760 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.11655 0.11655 0.23309 1.00000
  Sn2 Sn 0.88345 0.88345 0.76691 1.00000
Get direct link