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Cs2HfSnTe5

Alexandria ALEX

Alex-ID: agm005155489 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2HfSnTe5
Alex-ID
agm005155489
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
804.56
ų
Cell a
4.3796
Å
Cell b
11.4674
Å
Cell c
16.3199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfSnTe5
Cs
4.00 · 22.2%
Hf
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.7177
eV/atom
Corrected total energy
-75.6735
eV
Raw total energy
-75.6734
eV

Electronic Structure

Indirect band gap
0.3766
eV
Direct band gap
0.3766
eV
DOS at Fermi level
0.2713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs4Hf3Te14 Cs(HfTe2)4 Cs3SnTe3 SnTe

Computed at

2023-01-19 13:50:56.065407

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: agm005155489).

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 agm005155489
data_agm005155489
_cell_length_a     4.37963
_cell_length_b     11.46745
_cell_length_c     16.31992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.00878
_cell_volume       804.55577
_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
  Cs1 Cs 0.87159 0.74319 0.82501 1.00000
  Cs2 Cs 0.13995 0.27990 0.69366 1.00000
  Cs3 Cs 0.12841 0.25681 0.32501 1.00000
  Cs4 Cs 0.86005 0.72010 0.19366 1.00000
  Hf1 Hf 0.79277 0.58554 0.53000 1.00000
  Hf2 Hf 0.20723 0.41446 0.03000 1.00000
  Sn1 Sn 0.56946 0.13892 0.91700 1.00000
  Sn2 Sn 0.43054 0.86108 0.41700 1.00000
  Te1 Te 0.32519 0.65038 0.00772 1.00000
  Te2 Te 0.69459 0.38918 0.90063 1.00000
  Te3 Te 0.50808 0.01616 0.77618 1.00000
  Te4 Te 0.31107 0.62215 0.64283 1.00000
  Te5 Te 0.93301 0.86603 0.53095 1.00000
  Te6 Te 0.67481 0.34962 0.50772 1.00000
  Te7 Te 0.30541 0.61082 0.40063 1.00000
  Te8 Te 0.49192 0.98384 0.27618 1.00000
  Te9 Te 0.68893 0.37785 0.14283 1.00000
  Te10 Te 0.06699 0.13397 0.03095 1.00000
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