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Tm6AlCd5

Alexandria ALEX

Alex-ID: agm064765650 · Space group: Immm (#71)

Basic Information

Formula
Tm6AlCd5
Alex-ID
agm064765650
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.46
ų
Cell a
8.9959
Å
Cell b
8.9959
Å
Cell c
8.9959
Å
α angle
146.43
°
β angle
131.77
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AlCd5
Tm
6.00 · 50.0%
Al
1.00 · 8.3%
Cd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.3194
eV/atom
Corrected total energy
-39.0250
eV
Raw total energy
-39.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmAl TmCd

Computed at

2025-01-22 05:29:10

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: agm064765650).

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 agm064765650
data_agm064765650
_cell_length_a     8.99588
_cell_length_b     8.99588
_cell_length_c     8.99588
_cell_angle_alpha  146.43217
_cell_angle_beta   131.77219
_cell_angle_gamma  60.03953
_cell_volume       297.45679
_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 0.91799 0.16405 0.75394 1.00000
  Tm2 Tm 0.41010 0.16405 0.24606 1.00000
  Tm3 Tm 0.75737 0.50000 0.25737 1.00000
  Tm4 Tm 0.24263 0.50000 0.74263 1.00000
  Tm5 Tm 0.58990 0.83595 0.75394 1.00000
  Tm6 Tm 0.08201 0.83595 0.24606 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83021 0.33021 0.50000 1.00000
  Cd2 Cd 0.66602 0.66602 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.33398 0.33398 0.00000 1.00000
  Cd5 Cd 0.16979 0.66979 0.50000 1.00000
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