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Tm6Mn2Al

Alexandria ALEX

Alex-ID: agm012540933 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm6Mn2Al
Alex-ID
agm012540933
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
445.55
ų
Cell a
8.5253
Å
Cell b
7.1066
Å
Cell c
8.0562
Å
α angle
65.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2Al
Tm
12.00 · 66.7%
Mn
4.00 · 22.2%
Al
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.0815
eV/atom
Corrected total energy
-96.3603
eV
Raw total energy
-96.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
17.7455
Total magnetisation
9.1159
μB

Additional Information

Prototype ID

AB2C6_593_spg14

Decomposition

Tm2Mn17 Tm2Al Tm

Computed at

2024-05-28 08:49:08.919875

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: agm012540933).

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 agm012540933
data_agm012540933
_cell_length_a     8.52533
_cell_length_b     7.10661
_cell_length_c     8.05619
_cell_angle_alpha  65.90010
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.54958
_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 0.93731 0.92599 0.23935 1.00000
  Tm2 Tm 0.65025 0.65218 0.49863 1.00000
  Tm3 Tm 0.73261 0.24433 0.89086 1.00000
  Tm4 Tm 0.23261 0.75567 0.60914 1.00000
  Tm5 Tm 0.15025 0.34782 0.00137 1.00000
  Tm6 Tm 0.43731 0.07401 0.26065 1.00000
  Tm7 Tm 0.06269 0.07401 0.76065 1.00000
  Tm8 Tm 0.34975 0.34782 0.50137 1.00000
  Tm9 Tm 0.26739 0.75567 0.10914 1.00000
  Tm10 Tm 0.76739 0.24433 0.39086 1.00000
  Tm11 Tm 0.84975 0.65218 0.99863 1.00000
  Tm12 Tm 0.56269 0.92599 0.73935 1.00000
  Mn1 Mn 0.40785 0.17708 0.89174 1.00000
  Mn2 Mn 0.90785 0.82292 0.60826 1.00000
  Mn3 Mn 0.09215 0.17708 0.39174 1.00000
  Mn4 Mn 0.59215 0.82292 0.10826 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
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