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Ac2CeAgS5

Alexandria ALEX

Alex-ID: agm005158516 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2CeAgS5
Alex-ID
agm005158516
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
449.98
ų
Cell a
4.1714
Å
Cell b
8.8478
Å
Cell c
12.5454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeAgS5
Ac
4.00 · 22.2%
Ce
2.00 · 11.1%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.1326
eV/atom
Corrected total energy
-113.6651
eV
Raw total energy
-107.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
11.5669
Total magnetisation
1.7414
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ac2CeS5 Ag

Computed at

2023-01-19 13:53:07.755290

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: agm005158516).

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 agm005158516
data_agm005158516
_cell_length_a     4.17143
_cell_length_b     8.84785
_cell_length_c     12.54543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.63474
_cell_volume       449.97988
_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 0.87559 0.75118 0.80529 1.00000
  Ac2 Ac 0.11493 0.22986 0.68468 1.00000
  Ac3 Ac 0.12441 0.24882 0.30529 1.00000
  Ac4 Ac 0.88507 0.77014 0.18468 1.00000
  Ce1 Ce 0.80787 0.61574 0.50253 1.00000
  Ce2 Ce 0.19213 0.38426 0.00253 1.00000
  Ag1 Ag 0.52137 0.04275 0.97306 1.00000
  Ag2 Ag 0.47863 0.95725 0.47306 1.00000
  S1 S 0.35585 0.71170 0.00047 1.00000
  S2 S 0.69486 0.38971 0.84592 1.00000
  S3 S 0.50079 0.00159 0.77689 1.00000
  S4 S 0.29360 0.58719 0.65835 1.00000
  S5 S 0.95586 0.91171 0.57679 1.00000
  S6 S 0.64415 0.28830 0.50047 1.00000
  S7 S 0.30514 0.61029 0.34592 1.00000
  S8 S 0.49921 0.99841 0.27689 1.00000
  S9 S 0.70640 0.41281 0.15835 1.00000
  S10 S 0.04414 0.08829 0.07679 1.00000
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