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FeSnTe2H

Alexandria ALEX

Alex-ID: agm007209130 · Space group: Cmme (#67)

Basic Information

Formula
FeSnTe2H
Alex-ID
agm007209130
Elements
4
Sites
10
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
223.06
ų
Cell a
6.6759
Å
Cell b
6.6759
Å
Cell c
6.6866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSnTe2H
Fe
2.00 · 20.0%
Sn
2.00 · 20.0%
Te
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3230
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-42.5997
eV
Raw total energy
-42.5997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.5657
Total magnetisation
4.9722
μB

Additional Information

Prototype ID

ABCD2_38_spg67

Decomposition

SnTeH2 FeH FeTe2 SnTe

Computed at

2024-07-09 22:37:41.590985

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: agm007209130).

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 agm007209130
data_agm007209130
_cell_length_a     6.67592
_cell_length_b     6.67592
_cell_length_c     6.68664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.54006
_cell_volume       223.05759
_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
  Fe1 Fe 0.25000 0.25000 0.00000 1.00000
  Fe2 Fe 0.75000 0.75000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.16212 1.00000
  Sn2 Sn 0.75000 0.25000 0.83788 1.00000
  Te1 Te 0.10175 0.89825 0.72711 1.00000
  Te2 Te 0.39825 0.60175 0.72711 1.00000
  Te3 Te 0.60175 0.39825 0.27289 1.00000
  Te4 Te 0.89825 0.10175 0.27289 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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