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TmSc2HgC

Alexandria ALEX

Alex-ID: agm040777505 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TmSc2HgC
Alex-ID
agm040777505
Elements
4
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
197.82
ų
Cell a
6.6323
Å
Cell b
6.6323
Å
Cell c
6.6323
Å
α angle
122.52
°
β angle
122.52
°
γ angle
85.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc2HgC
Tm
2.00 · 20.0%
Sc
4.00 · 40.0%
Hg
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5157
eV/atom
Corrected total energy
-58.5954
eV
Raw total energy
-58.5953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

TmSc2HgC

Computed at

2025-01-17 18:48:15

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: agm040777505).

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 agm040777505
data_agm040777505
_cell_length_a     6.63228
_cell_length_b     6.63228
_cell_length_c     6.63228
_cell_angle_alpha  122.52091
_cell_angle_beta   122.52091
_cell_angle_gamma  85.68645
_cell_volume       197.81588
_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 0.25000 0.25000 0.00000 1.00000
  Tm2 Tm 0.75000 0.75000 0.00000 1.00000
  Sc1 Sc 0.29438 0.79438 0.08877 1.00000
  Sc2 Sc 0.20562 0.29438 0.50000 1.00000
  Sc3 Sc 0.70562 0.20562 0.91123 1.00000
  Sc4 Sc 0.79438 0.70562 0.50000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
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