Ba2Zr(Cu2S3)2

Alexandria ALEX

Alex-ID: agm020065740 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ba2Zr(Cu2S3)2

Alex-ID

agm020065740

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

557.36

Å³

Cell a

7.1218

Cell b

9.4194

Cell c

8.7927

α angle

90.00

β angle

109.10

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Zr(Cu2S3)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4236

eV/atom

Corrected total energy

-144.6102

Raw total energy

-136.6487

Electronic Structure

Indirect band gap

0.7916

Direct band gap

0.9354

DOS at Fermi level

-0.0302

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D6_18_spg14

Decomposition

Ba2Zr(Cu2S3)2

Computed at

2025-04-01 23:16:47

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: agm020065740).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020065740
data_agm020065740
_cell_length_a     7.12176
_cell_length_b     9.41944
_cell_length_c     8.79269
_cell_angle_alpha  90.00000
_cell_angle_beta   109.10219
_cell_angle_gamma  90.00000
_cell_volume       557.36108
_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 0.52435 0.73366 0.11881 1.00000
  Ba2 Ba 0.47565 0.23366 0.38119 1.00000
  Ba3 Ba 0.47565 0.26634 0.88119 1.00000
  Ba4 Ba 0.52435 0.76634 0.61881 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.98637 0.94966 0.34569 1.00000
  Cu2 Cu 0.01363 0.44966 0.15431 1.00000
  Cu3 Cu 0.01363 0.05034 0.65431 1.00000
  Cu4 Cu 0.98637 0.55034 0.84569 1.00000
  Cu5 Cu 0.08960 0.72578 0.20637 1.00000
  Cu6 Cu 0.91040 0.22578 0.29363 1.00000
  Cu7 Cu 0.91040 0.27422 0.79363 1.00000
  Cu8 Cu 0.08960 0.77422 0.70637 1.00000
  S1 S 0.13053 0.26555 0.04265 1.00000
  S2 S 0.86947 0.76555 0.45735 1.00000
  S3 S 0.86947 0.73445 0.95735 1.00000
  S4 S 0.13053 0.23445 0.54265 1.00000
  S5 S 0.26754 0.54825 0.36079 1.00000
  S6 S 0.73246 0.04825 0.13921 1.00000
  S7 S 0.73246 0.45175 0.63921 1.00000
  S8 S 0.26754 0.95175 0.86079 1.00000
  S9 S 0.27251 0.93305 0.27969 1.00000
  S10 S 0.72749 0.43305 0.22031 1.00000
  S11 S 0.72749 0.06695 0.72031 1.00000
  S12 S 0.27251 0.56695 0.77969 1.00000

Get direct link