Navigation

HEAS Data Platform · Materials Science Database

TmScGe

Alexandria ALEX

Alex-ID: agm005682684 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TmScGe
Alex-ID
agm005682684
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.10
ų
Cell a
4.0933
Å
Cell b
7.5505
Å
Cell c
7.5505
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScGe
Tm
3.00 · 33.3%
Sc
3.00 · 33.3%
Ge
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.6966
eV/atom
Corrected total energy
-52.5309
eV
Raw total energy
-52.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.8894
Total magnetisation
-0.7281
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

Tm3Sc2Ge3 Sc5Ge3 Tm

Computed at

2023-06-18 09:28:06.697233

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: agm005682684).

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 agm005682684
data_agm005682684
_cell_length_a     4.09329
_cell_length_b     7.55050
_cell_length_c     7.55052
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.09521
_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 0.50000 0.40144 0.40144 1.00000
  Tm2 Tm 0.50000 0.00000 0.59856 1.00000
  Tm3 Tm 0.50000 0.59856 0.00000 1.00000
  Sc1 Sc 0.00000 0.74066 0.74067 1.00000
  Sc2 Sc 0.00000 1.00000 0.25933 1.00000
  Sc3 Sc 0.00000 0.25933 1.00000 1.00000
  Ge1 Ge 0.00000 0.33333 0.66666 1.00000
  Ge2 Ge 0.00000 0.66667 0.33334 1.00000
  Ge3 Ge 0.50000 1.00000 0.00000 1.00000
Get direct link