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Tm3ZnCd2

Alexandria ALEX

Alex-ID: agm040841690 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm3ZnCd2
Alex-ID
agm040841690
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.60
ų
Cell a
8.1502
Å
Cell b
8.1502
Å
Cell c
3.6202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ZnCd2
Tm
3.00 · 50.0%
Zn
1.00 · 16.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-18.4174
eV
Raw total energy
-18.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tm3Zn2Cd TmCd

Computed at

2024-12-06 11:37:46

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: agm040841690).

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 agm040841690
data_agm040841690
_cell_length_a     8.15023
_cell_length_b     8.15023
_cell_length_c     3.62020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03543
_cell_volume       144.60344
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.15812 0.84188 0.50000 1.00000
  Tm3 Tm 0.84188 0.15812 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67085 0.32915 0.00000 1.00000
  Cd2 Cd 0.32915 0.67085 0.00000 1.00000
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