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AcAsHAu

Alexandria ALEX

Alex-ID: agm005180764 · Space group: P3m1 (#156)

Basic Information

Formula
AcAsHAu
Alex-ID
agm005180764
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
80.96
ų
Cell a
4.4799
Å
Cell b
4.4802
Å
Cell c
4.6577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAsHAu
Ac
1.00 · 25.0%
As
1.00 · 25.0%
H
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8057
eV/atom
Corrected total energy
-18.4979
eV
Raw total energy
-18.4979
eV

Electronic Structure

Indirect band gap
0.1022
eV
Direct band gap
0.4639
eV
DOS at Fermi level
0.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1551_spg156

Decomposition

AcAsHAu

Computed at

2022-07-10 12:24:35.754893

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: agm005180764).

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 agm005180764
data_agm005180764
_cell_length_a     4.47991
_cell_length_b     4.48017
_cell_length_c     4.65767
_cell_angle_alpha  90.00229
_cell_angle_beta   90.00129
_cell_angle_gamma  119.99923
_cell_volume       80.95931
_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 0.90525 0.81049 0.78470 1.00000
  As1 As 0.57194 0.14389 0.36703 1.00000
  H1 H 0.23847 0.47694 0.84590 1.00000
  Au1 Au 0.23867 0.47734 0.24151 1.00000
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