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Tb2HfCuS5

Alexandria ALEX

Alex-ID: agm005157771 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2HfCuS5
Alex-ID
agm005157771
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
348.10
ų
Cell a
3.7335
Å
Cell b
8.3431
Å
Cell c
11.4658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HfCuS5
Tb
4.00 · 22.2%
Hf
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.9521
eV/atom
Corrected total energy
-123.1688
eV
Raw total energy
-116.5342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

HfS2 Tb2S3 Cu

Computed at

2023-01-19 13:53:06.239314

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: agm005157771).

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 agm005157771
data_agm005157771
_cell_length_a     3.73355
_cell_length_b     8.34312
_cell_length_c     11.46582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92938
_cell_volume       348.09870
_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
  Tb1 Tb 0.87299 0.74597 0.81857 1.00000
  Tb2 Tb 0.11246 0.22493 0.69132 1.00000
  Tb3 Tb 0.12701 0.25403 0.31857 1.00000
  Tb4 Tb 0.88754 0.77507 0.19132 1.00000
  Hf1 Hf 0.81122 0.62244 0.51666 1.00000
  Hf2 Hf 0.18878 0.37756 0.01666 1.00000
  Cu1 Cu 0.56055 0.12110 0.94074 1.00000
  Cu2 Cu 0.43945 0.87890 0.44074 1.00000
  S1 S 0.35037 0.70074 0.00844 1.00000
  S2 S 0.69261 0.38522 0.85698 1.00000
  S3 S 0.49397 0.98794 0.76910 1.00000
  S4 S 0.29062 0.58125 0.67262 1.00000
  S5 S 0.95936 0.91871 0.54954 1.00000
  S6 S 0.64963 0.29926 0.50844 1.00000
  S7 S 0.30739 0.61478 0.35698 1.00000
  S8 S 0.50603 0.01206 0.26910 1.00000
  S9 S 0.70938 0.41875 0.17262 1.00000
  S10 S 0.04064 0.08129 0.04954 1.00000
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