Navigation

HEAS Data Platform · Materials Science Database

TmScCd4

Alexandria ALEX

Alex-ID: agm013230375 · Space group: Immm (#71)

Basic Information

Formula
TmScCd4
Alex-ID
agm013230375
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.83
ų
Cell a
5.9198
Å
Cell b
5.9198
Å
Cell c
5.9198
Å
α angle
130.93
°
β angle
112.59
°
γ angle
87.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScCd4
Tm
1.00 · 16.7%
Sc
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-16.0162
eV
Raw total energy
-16.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_687_spg12

Decomposition

TmCd2 ScCd3 ScCd

Computed at

2025-04-14 00:09:08

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: agm013230375).

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 agm013230375
data_agm013230375
_cell_length_a     5.91979
_cell_length_b     5.91979
_cell_length_c     5.91979
_cell_angle_alpha  130.93389
_cell_angle_beta   112.59287
_cell_angle_gamma  87.74378
_cell_volume       137.82806
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.08649 0.33352 0.75297 1.00000
  Cd2 Cd 0.41945 0.66648 0.75297 1.00000
  Cd3 Cd 0.91351 0.66648 0.24703 1.00000
  Cd4 Cd 0.58055 0.33352 0.24703 1.00000
Get direct link