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Tm6Mg5Al

Alexandria ALEX

Alex-ID: agm006113908 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6Mg5Al
Alex-ID
agm006113908
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
307.54
ų
Cell a
5.2456
Å
Cell b
7.4378
Å
Cell c
8.3074
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mg5Al
Mg
5.00 · 41.7%
Tm
6.00 · 50.0%
Al
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-40.0453
eV
Raw total energy
-40.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Tm2MgAl TmMg

Computed at

2023-08-31 09:43:57.366272

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: agm006113908).

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 agm006113908
data_agm006113908
_cell_length_a     5.24559
_cell_length_b     7.43781
_cell_length_c     8.30741
_cell_angle_alpha  90.00002
_cell_angle_beta   71.59586
_cell_angle_gamma  90.00003
_cell_volume       307.54169
_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
  Mg1 Mg 0.66816 0.50000 0.66368 1.00000
  Mg2 Mg 0.32929 1.00000 0.34142 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67071 0.00000 0.65858 1.00000
  Mg5 Mg 0.33184 0.50000 0.33632 1.00000
  Tm1 Tm 0.83772 0.75555 0.32456 1.00000
  Tm2 Tm 0.83772 0.24445 0.32456 1.00000
  Tm3 Tm 0.49999 0.24093 0.00000 1.00000
  Tm4 Tm 0.50001 0.75907 1.00000 1.00000
  Tm5 Tm 0.16228 0.75555 0.67544 1.00000
  Tm6 Tm 0.16228 0.24445 0.67544 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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