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TmCdCu

Alexandria ALEX

Alex-ID: agm017385229 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmCdCu
Alex-ID
agm017385229
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.48
ų
Cell a
8.5686
Å
Cell b
8.5686
Å
Cell c
4.2132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCdCu
Tm
2.00 · 33.3%
Cd
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2880
eV/atom
Corrected total energy
-20.8381
eV
Raw total energy
-20.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
3.7773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

TmCdCu

Computed at

2024-12-26 11:56:31

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: agm017385229).

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 agm017385229
data_agm017385229
_cell_length_a     8.56857
_cell_length_b     8.56857
_cell_length_c     4.21319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.27016
_cell_volume       124.48360
_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 0.59567 0.40433 0.25000 1.00000
  Tm2 Tm 0.40433 0.59567 0.75000 1.00000
  Cd1 Cd 0.20648 0.79352 0.75000 1.00000
  Cd2 Cd 0.79352 0.20648 0.25000 1.00000
  Cu1 Cu 0.95846 0.04154 0.25000 1.00000
  Cu2 Cu 0.04154 0.95846 0.75000 1.00000
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