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Tm4Hf2Sn5

Alexandria ALEX

Alex-ID: agm012126241 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tm4Hf2Sn5
Alex-ID
agm012126241
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
550.68
ų
Cell a
11.2859
Å
Cell b
11.2859
Å
Cell c
11.2859
Å
α angle
148.80
°
β angle
131.81
°
γ angle
58.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Hf2Sn5
Tm
8.00 · 36.4%
Hf
4.00 · 18.2%
Sn
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6301
eV/atom
Corrected total energy
-129.4774
eV
Raw total energy
-129.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.5418
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_687_spg12

Decomposition

Tm4Hf2Sn5

Computed at

2024-09-13 12:39:07.290988

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: agm012126241).

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 agm012126241
data_agm012126241
_cell_length_a     11.28589
_cell_length_b     11.28589
_cell_length_c     11.28589
_cell_angle_alpha  148.80392
_cell_angle_beta   131.80547
_cell_angle_gamma  58.53328
_cell_volume       550.67558
_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
  Tm1 Tm 0.32981 0.55984 0.76996 1.00000
  Tm2 Tm 0.67019 0.44016 0.23004 1.00000
  Tm3 Tm 0.21012 0.94016 0.26996 1.00000
  Tm4 Tm 0.78988 0.05984 0.73004 1.00000
  Tm5 Tm 0.74180 0.85386 0.88793 1.00000
  Tm6 Tm 0.25820 0.14614 0.11207 1.00000
  Tm7 Tm 0.03407 0.64614 0.38793 1.00000
  Tm8 Tm 0.96593 0.35386 0.61207 1.00000
  Hf1 Hf 0.30412 0.55412 0.25000 1.00000
  Hf2 Hf 0.69588 0.94588 0.25000 1.00000
  Hf3 Hf 0.69588 0.44588 0.75000 1.00000
  Hf4 Hf 0.30412 0.05412 0.75000 1.00000
  Sn1 Sn 0.00000 0.25000 0.25000 1.00000
  Sn2 Sn 0.00000 0.75000 0.75000 1.00000
  Sn3 Sn 0.52285 0.92212 0.60074 1.00000
  Sn4 Sn 0.47715 0.07788 0.39926 1.00000
  Sn5 Sn 0.67862 0.57788 0.10074 1.00000
  Sn6 Sn 0.32138 0.42212 0.89926 1.00000
  Sn7 Sn 0.41033 0.70903 0.70130 1.00000
  Sn8 Sn 0.58967 0.29097 0.29870 1.00000
  Sn9 Sn 0.00772 0.20903 0.79870 1.00000
  Sn10 Sn 0.99228 0.79097 0.20130 1.00000
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