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Ac2UNiS5

Alexandria ALEX

Alex-ID: agm005158654 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac2UNiS5
Alex-ID
agm005158654
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
416.96
ų
Cell a
3.9923
Å
Cell b
8.6245
Å
Cell c
12.4477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2UNiS5
Ac
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-2.0215
eV/atom
Corrected total energy
-128.2389
eV
Raw total energy
-121.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.9554
Total magnetisation
3.6182
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac2US5 Ni

Computed at

2023-01-19 13:53:05.303329

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: agm005158654).

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 agm005158654
data_agm005158654
_cell_length_a     3.99230
_cell_length_b     8.62454
_cell_length_c     12.44771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.38245
_cell_volume       416.95834
_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 0.88130 0.76260 0.84570 1.00000
  Ac2 Ac 0.11860 0.23720 0.69919 1.00000
  Ac3 Ac 0.11870 0.23740 0.34570 1.00000
  Ac4 Ac 0.88140 0.76280 0.19919 1.00000
  U1 U 0.82360 0.64721 0.52433 1.00000
  U2 U 0.17640 0.35279 0.02433 1.00000
  Ni1 Ni 0.55937 0.11874 0.92021 1.00000
  Ni2 Ni 0.44063 0.88126 0.42021 1.00000
  S1 S 0.34035 0.68069 0.02210 1.00000
  S2 S 0.68869 0.37738 0.87297 1.00000
  S3 S 0.49611 0.99223 0.75753 1.00000
  S4 S 0.30455 0.60910 0.67793 1.00000
  S5 S 0.97762 0.95524 0.50401 1.00000
  S6 S 0.65965 0.31931 0.52210 1.00000
  S7 S 0.31131 0.62262 0.37297 1.00000
  S8 S 0.50389 0.00777 0.25753 1.00000
  S9 S 0.69545 0.39090 0.17793 1.00000
  S10 S 0.02238 0.04476 0.00401 1.00000
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