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Ba2HfAgS5

Alexandria ALEX

Alex-ID: agm005158455 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2HfAgS5
Alex-ID
agm005158455
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
469.26
ų
Cell a
3.9329
Å
Cell b
9.6171
Å
Cell c
12.6745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfAgS5
Ba
4.00 · 22.2%
Hf
2.00 · 11.1%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-1.7855
eV/atom
Corrected total energy
-106.7140
eV
Raw total energy
-100.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ba2HfS4 BaS2 BaHfS3 Ba2Ag8S7

Computed at

2023-01-19 13:52:57.859449

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: agm005158455).

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 agm005158455
data_agm005158455
_cell_length_a     3.93290
_cell_length_b     9.61706
_cell_length_c     12.67451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.79878
_cell_volume       469.25847
_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
  Ba1 Ba 0.87408 0.74817 0.80982 1.00000
  Ba2 Ba 0.11981 0.23961 0.70060 1.00000
  Ba3 Ba 0.12592 0.25183 0.30982 1.00000
  Ba4 Ba 0.88019 0.76039 0.20060 1.00000
  Hf1 Hf 0.78374 0.56749 0.51134 1.00000
  Hf2 Hf 0.21626 0.43251 0.01134 1.00000
  Ag1 Ag 0.54690 0.09380 0.94829 1.00000
  Ag2 Ag 0.45310 0.90620 0.44829 1.00000
  S1 S 0.34759 0.69518 0.00820 1.00000
  S2 S 0.70535 0.41070 0.87565 1.00000
  S3 S 0.50024 0.00049 0.77267 1.00000
  S4 S 0.28639 0.57279 0.64622 1.00000
  S5 S 0.92054 0.84108 0.55118 1.00000
  S6 S 0.65241 0.30482 0.50820 1.00000
  S7 S 0.29465 0.58930 0.37565 1.00000
  S8 S 0.49976 0.99951 0.27267 1.00000
  S9 S 0.71361 0.42721 0.14622 1.00000
  S10 S 0.07946 0.15892 0.05118 1.00000
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