Hf3(CdS4)2

Alexandria ALEX

Alex-ID: agm005648496 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Hf3(CdS4)2

Alex-ID

agm005648496

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

615.40

Å³

Cell a

7.5873

Cell b

8.4092

Cell c

10.8074

α angle

90.00

β angle

90.00

γ angle

116.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf3(CdS4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0802

eV/atom

Formation energy

-1.6198

eV/atom

Corrected total energy

-171.5690

Raw total energy

-160.9537

Electronic Structure

Indirect band gap

0.6925

Direct band gap

0.8966

DOS at Fermi level

-0.1769

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_25_spg64

Decomposition

HfS2 CdS

Computed at

2023-06-16 11:06:31.792172

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: agm005648496).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648496
data_agm005648496
_cell_length_a     7.58735
_cell_length_b     8.40921
_cell_length_c     10.80742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.81640
_cell_volume       615.39617
_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
  Hf1 Hf 0.61965 0.73930 0.25000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.88035 0.26070 0.75000 1.00000
  Hf4 Hf 0.11965 0.73930 0.25000 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.38035 0.26070 0.75000 1.00000
  Cd1 Cd 0.63475 0.26950 0.11247 1.00000
  Cd2 Cd 0.86525 0.73050 0.61247 1.00000
  Cd3 Cd 0.13475 0.26950 0.38753 1.00000
  Cd4 Cd 0.36525 0.73050 0.88753 1.00000
  S1 S 0.65052 0.75639 0.01784 1.00000
  S2 S 0.60587 0.75639 0.48216 1.00000
  S3 S 0.00676 0.01353 0.76073 1.00000
  S4 S 0.73924 0.47848 0.77181 1.00000
  S5 S 0.49324 0.98647 0.26073 1.00000
  S6 S 0.76076 0.52152 0.27181 1.00000
  S7 S 0.15052 0.75639 0.48216 1.00000
  S8 S 0.89413 0.24361 0.98216 1.00000
  S9 S 0.10587 0.75639 0.01784 1.00000
  S10 S 0.84948 0.24361 0.51784 1.00000
  S11 S 0.99324 0.98647 0.23927 1.00000
  S12 S 0.50676 0.01353 0.73927 1.00000
  S13 S 0.26076 0.52152 0.22819 1.00000
  S14 S 0.23924 0.47848 0.72819 1.00000
  S15 S 0.39413 0.24361 0.51784 1.00000
  S16 S 0.34948 0.24361 0.98216 1.00000

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