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Tm3Sc3TcAs2

Alexandria ALEX

Alex-ID: agm033164048 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3Sc3TcAs2
Alex-ID
agm033164048
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
199.65
ų
Cell a
7.5047
Å
Cell b
7.5047
Å
Cell c
4.0932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sc3TcAs2
Tm
3.00 · 33.3%
Sc
3.00 · 33.3%
Tc
1.00 · 11.1%
As
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8020
eV/atom
Corrected total energy
-59.2921
eV
Raw total energy
-59.2921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3350
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sc3Tc TmAs Tm

Computed at

2024-12-09 15:05:58

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: agm033164048).

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 agm033164048
data_agm033164048
_cell_length_a     7.50470
_cell_length_b     7.50470
_cell_length_c     4.09324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.64770
_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 0.59194 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.59194 0.00000 1.00000
  Tm3 Tm 0.40806 0.40806 0.00000 1.00000
  Sc1 Sc 0.76268 0.76268 0.50000 1.00000
  Sc2 Sc 0.00000 0.23732 0.50000 1.00000
  Sc3 Sc 0.23732 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.33333 0.66667 0.50000 1.00000
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