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Zr3BS2

Alexandria ALEX

Alex-ID: agm005756381 · Space group: C2/m (#12)

Basic Information

Formula
Zr3BS2
Alex-ID
agm005756381
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.15
ų
Cell a
6.2718
Å
Cell b
6.2719
Å
Cell c
6.4179
Å
α angle
99.27
°
β angle
99.27
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3BS2
Zr
6.00 · 50.0%
B
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.5278
eV/atom
Corrected total energy
-99.4868
eV
Raw total energy
-96.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
3.4015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Zr2S ZrB2 ZrS

Computed at

2023-08-07 05:21:05.906641

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: agm005756381).

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 agm005756381
data_agm005756381
_cell_length_a     6.27185
_cell_length_b     6.27185
_cell_length_c     6.41792
_cell_angle_alpha  99.26925
_cell_angle_beta   99.26930
_cell_angle_gamma  119.92909
_cell_volume       207.15119
_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
  Zr1 Zr 0.62463 0.95796 0.78691 1.00000
  Zr2 Zr 0.04203 0.37537 0.21309 1.00000
  Zr3 Zr 0.90079 0.59431 0.78401 1.00000
  Zr4 Zr 0.26097 0.23412 0.78401 1.00000
  Zr5 Zr 0.40569 0.09921 0.21599 1.00000
  Zr6 Zr 0.76588 0.73903 0.21599 1.00000
  B1 B 0.00074 0.99926 1.00000 1.00000
  B2 B 0.66593 0.33407 0.00000 1.00000
  S1 S 0.83335 0.16665 0.50000 1.00000
  S2 S 0.33333 0.66667 0.00000 1.00000
  S3 S 0.17249 0.82751 0.50000 1.00000
  S4 S 0.49419 0.50581 0.50000 1.00000
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