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AcZn5As4

Alexandria ALEX

Alex-ID: agm006124161 · Space group: Immm (#71)

Basic Information

Formula
AcZn5As4
Alex-ID
agm006124161
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.14
ų
Cell a
4.1587
Å
Cell b
7.8230
Å
Cell c
8.2685
Å
α angle
118.23
°
β angle
104.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn5As4
Ac
1.00 · 10.0%
Zn
5.00 · 50.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-31.6112
eV
Raw total energy
-31.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Zn3As2 Ac(ZnAs)3 Zn

Computed at

2023-10-18 09:51:32

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: agm006124161).

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 agm006124161
data_agm006124161
_cell_length_a     4.15868
_cell_length_b     7.82301
_cell_length_c     8.26851
_cell_angle_alpha  118.23404
_cell_angle_beta   104.56486
_cell_angle_gamma  90.00001
_cell_volume       227.13789
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.82060 0.02526 0.64120 1.00000
  Zn2 Zn 0.82060 0.61594 0.64120 1.00000
  Zn3 Zn 0.17940 0.38406 0.35880 1.00000
  Zn4 Zn 0.17940 0.97474 0.35880 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.70725 0.00000 1.00000
  As2 As 0.26852 0.76852 0.53704 1.00000
  As3 As 0.73148 0.23148 0.46296 1.00000
  As4 As 1.00000 0.29275 1.00000 1.00000
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