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Tm2ScAs3

Alexandria ALEX

Alex-ID: agm005652780 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm2ScAs3
Alex-ID
agm005652780
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.49
ų
Cell a
4.0101
Å
Cell b
4.0102
Å
Cell c
8.9489
Å
α angle
102.95
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ScAs3
Tm
2.00 · 33.3%
Sc
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.4467
eV/atom
Corrected total energy
-37.9036
eV
Raw total energy
-37.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.8004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ScAs TmAs

Computed at

2023-08-24 19:37:01.765503

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: agm005652780).

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 agm005652780
data_agm005652780
_cell_length_a     4.01014
_cell_length_b     4.01016
_cell_length_c     8.94890
_cell_angle_alpha  102.94754
_cell_angle_beta   102.94642
_cell_angle_gamma  90.00102
_cell_volume       136.49471
_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 0.10068 0.10195 0.20671 1.00000
  Tm2 Tm 0.76792 0.76921 0.54120 1.00000
  Sc1 Sc 0.43407 0.43589 0.87396 1.00000
  As1 As 0.93409 0.93590 0.87396 1.00000
  As2 As 0.27071 0.27201 0.54678 1.00000
  As3 As 0.59788 0.59917 0.20113 1.00000
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