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Tm2Mn2AlRu5

Alexandria ALEX

Alex-ID: agm005135077 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm2Mn2AlRu5
Alex-ID
agm005135077
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
320.06
ų
Cell a
3.2580
Å
Cell b
9.9114
Å
Cell c
9.9114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mn2AlRu5
Tm
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-158.1750
eV
Raw total energy
-158.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
19.4486
Total magnetisation
7.1383
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

MnAl3Ru4 Tm2MnRu3 TmRu2 Mn

Computed at

2022-07-14 12:20:14.869936

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: agm005135077).

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 agm005135077
data_agm005135077
_cell_length_a     3.25803
_cell_length_b     9.91145
_cell_length_c     9.91145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.05789
_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 0.00000 0.67330 0.17330 1.00000
  Tm2 Tm 0.00000 0.32670 0.82670 1.00000
  Tm3 Tm 0.00000 0.17330 0.32670 1.00000
  Tm4 Tm 0.00000 0.82670 0.67330 1.00000
  Mn1 Mn 0.00000 0.12920 0.62920 1.00000
  Mn2 Mn 0.00000 0.87080 0.37080 1.00000
  Mn3 Mn 0.00000 0.62920 0.87080 1.00000
  Mn4 Mn 0.00000 0.37080 0.12920 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.20058 0.06405 1.00000
  Ru2 Ru 0.50000 0.79942 0.93595 1.00000
  Ru3 Ru 0.50000 0.06405 0.79942 1.00000
  Ru4 Ru 0.50000 0.70058 0.43595 1.00000
  Ru5 Ru 0.50000 0.93595 0.20058 1.00000
  Ru6 Ru 0.50000 0.29942 0.56405 1.00000
  Ru7 Ru 0.50000 0.56405 0.70058 1.00000
  Ru8 Ru 0.50000 0.43595 0.29942 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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