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Ho4Tm2Sn3H2

Alexandria ALEX

Alex-ID: agm006261981 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho4Tm2Sn3H2
Alex-ID
agm006261981
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
264.29
ų
Cell a
12.6721
Å
Cell b
12.6721
Å
Cell c
12.6721
Å
α angle
158.87
°
β angle
158.87
°
γ angle
30.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm2Sn3H2
Ho
4.00 · 36.4%
Tm
2.00 · 18.2%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-51.7415
eV
Raw total energy
-51.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
8.6834
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3D4_37_spg139

Decomposition

HoTm3H8 Ho3Tm2Sn3 Ho5Sn3

Computed at

2024-02-20 23:07:21

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: agm006261981).

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 agm006261981
data_agm006261981
_cell_length_a     12.67213
_cell_length_b     12.67213
_cell_length_c     12.67213
_cell_angle_alpha  158.86952
_cell_angle_beta   158.86952
_cell_angle_gamma  30.05743
_cell_volume       264.28969
_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
  Ho1 Ho 0.41578 0.91578 0.50000 1.00000
  Ho2 Ho 0.91578 0.41578 0.50000 1.00000
  Ho3 Ho 0.08422 0.58422 0.50000 1.00000
  Ho4 Ho 0.58422 0.08422 0.50000 1.00000
  Tm1 Tm 0.30287 0.30287 0.00000 1.00000
  Tm2 Tm 0.69713 0.69713 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17630 0.17630 0.00000 1.00000
  Sn3 Sn 0.82370 0.82370 0.00000 1.00000
  H1 H 0.39781 0.39781 0.00000 1.00000
  H2 H 0.60219 0.60219 0.00000 1.00000
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