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Tm12Mg2Al5

Alexandria ALEX

Alex-ID: agm003371671 · Space group: C2/m (#12)

Basic Information

Formula
Tm12Mg2Al5
Alex-ID
agm003371671
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.04
ų
Cell a
10.5191
Å
Cell b
8.0562
Å
Cell c
8.1124
Å
α angle
77.50
°
β angle
90.00
°
γ angle
130.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Mg2Al5
Tm
12.00 · 63.2%
Mg
2.00 · 10.5%
Al
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1391
eV/atom
Corrected total energy
-78.2185
eV
Raw total energy
-78.2185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0096
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

Tm2Mg Tm2MgAl Tm2Al

Computed at

2022-02-07 03:44:38.151793

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: agm003371671).

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 agm003371671
data_agm003371671
_cell_length_a     10.51911
_cell_length_b     8.05619
_cell_length_c     8.11238
_cell_angle_alpha  77.50120
_cell_angle_beta   90.00000
_cell_angle_gamma  130.75747
_cell_volume       499.04211
_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 0.90040 0.80079 0.17454 1.00000
  Tm2 Tm 0.98449 0.65371 0.82127 1.00000
  Tm3 Tm 0.66922 0.65371 0.82127 1.00000
  Tm4 Tm 0.15955 0.78101 0.40708 1.00000
  Tm5 Tm 0.62147 0.78101 0.40708 1.00000
  Tm6 Tm 0.39094 0.78189 0.73060 1.00000
  Tm7 Tm 0.60906 0.21811 0.26940 1.00000
  Tm8 Tm 0.84045 0.21899 0.59292 1.00000
  Tm9 Tm 0.37853 0.21899 0.59292 1.00000
  Tm10 Tm 0.01551 0.34629 0.17873 1.00000
  Tm11 Tm 0.33078 0.34629 0.17873 1.00000
  Tm12 Tm 0.09960 0.19921 0.82546 1.00000
  Mg1 Mg 0.71848 1.00000 0.00000 1.00000
  Mg2 Mg 0.28152 0.00000 0.00000 1.00000
  Al1 Al 0.23457 0.46914 0.45945 1.00000
  Al2 Al 0.38860 0.77720 0.14760 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.61140 0.22280 0.85240 1.00000
  Al5 Al 0.76543 0.53086 0.54055 1.00000
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