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Tm3Hf2ScAs6

Alexandria ALEX

Alex-ID: agm045477415 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Hf2ScAs6
Alex-ID
agm045477415
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.46
ų
Cell a
6.8262
Å
Cell b
6.8262
Å
Cell c
6.8476
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Hf2ScAs6
Tm
3.00 · 25.0%
Hf
2.00 · 16.7%
Sc
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.3196
eV/atom
Corrected total energy
-83.3849
eV
Raw total energy
-83.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Tm2HfScAs4 Tm5HfAs6 HfAs

Computed at

2025-01-19 05:50:13

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: agm045477415).

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 agm045477415
data_agm045477415
_cell_length_a     6.82615
_cell_length_b     6.82615
_cell_length_c     6.84760
_cell_angle_alpha  80.48097
_cell_angle_beta   99.51903
_cell_angle_gamma  59.89980
_cell_volume       260.46117
_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 0.16582 0.16582 0.00000 1.00000
  Tm2 Tm 0.83418 0.83418 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.33330 0.33330 0.50000 1.00000
  Hf2 Hf 0.66670 0.66670 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41371 0.92069 0.73733 1.00000
  As2 As 0.25570 0.74430 0.26337 1.00000
  As3 As 0.58629 0.07931 0.26267 1.00000
  As4 As 0.07931 0.58629 0.73733 1.00000
  As5 As 0.74430 0.25570 0.73663 1.00000
  As6 As 0.92069 0.41371 0.26267 1.00000
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