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Tm6MgCd5

Alexandria ALEX

Alex-ID: agm015564708 · Space group: Immm (#71)

Basic Information

Formula
Tm6MgCd5
Alex-ID
agm015564708
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.52
ų
Cell a
9.0587
Å
Cell b
9.0587
Å
Cell c
9.0587
Å
α angle
146.49
°
β angle
131.50
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MgCd5
Tm
6.00 · 50.0%
Mg
1.00 · 8.3%
Cd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2674
eV/atom
Corrected total energy
-36.2497
eV
Raw total energy
-36.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.6470
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tm3MgCd2 TmCd

Computed at

2024-12-11 01:53:02

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: agm015564708).

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 agm015564708
data_agm015564708
_cell_length_a     9.05867
_cell_length_b     9.05867
_cell_length_c     9.05867
_cell_angle_alpha  146.48987
_cell_angle_beta   131.50079
_cell_angle_gamma  60.23666
_cell_volume       304.52187
_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 0.91737 0.66841 0.24896 1.00000
  Tm2 Tm 0.41946 0.66841 0.75104 1.00000
  Tm3 Tm 0.74615 0.00000 0.74615 1.00000
  Tm4 Tm 0.25385 0.00000 0.25385 1.00000
  Tm5 Tm 0.58054 0.33159 0.24896 1.00000
  Tm6 Tm 0.08263 0.33159 0.75104 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.84005 0.84005 0.00000 1.00000
  Cd2 Cd 0.66598 0.16598 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.33402 0.83402 0.50000 1.00000
  Cd5 Cd 0.15995 0.15995 0.00000 1.00000
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