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Tm2Hf(ScAs2)3

Alexandria ALEX

Alex-ID: agm044478701 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Hf(ScAs2)3
Alex-ID
agm044478701
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.86
ų
Cell a
6.8085
Å
Cell b
6.8085
Å
Cell c
6.7879
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Hf(ScAs2)3
Tm
2.00 · 16.7%
Hf
1.00 · 8.3%
Sc
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.3620
eV/atom
Corrected total energy
-82.1324
eV
Raw total energy
-82.1324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HfSc3As4 TmAs

Computed at

2025-02-03 02:41:20

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: agm044478701).

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 agm044478701
data_agm044478701
_cell_length_a     6.80853
_cell_length_b     6.80853
_cell_length_c     6.78792
_cell_angle_alpha  80.33170
_cell_angle_beta   99.66830
_cell_angle_gamma  60.06155
_cell_volume       256.86180
_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 0.33416 0.33416 0.00000 1.00000
  Tm2 Tm 0.66584 0.66584 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.16935 0.16935 0.50000 1.00000
  Sc2 Sc 0.83065 0.83065 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  As1 As 0.41010 0.91496 0.25585 1.00000
  As2 As 0.23817 0.76183 0.74252 1.00000
  As3 As 0.58990 0.08504 0.74415 1.00000
  As4 As 0.08504 0.58990 0.25585 1.00000
  As5 As 0.76183 0.23817 0.25748 1.00000
  As6 As 0.91496 0.41010 0.74415 1.00000
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