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Tm2Mn2AlCo5

Alexandria ALEX

Alex-ID: agm005144348 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm2Mn2AlCo5
Alex-ID
agm005144348
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
288.47
ų
Cell a
3.2631
Å
Cell b
9.4024
Å
Cell c
9.4024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mn2AlCo5
Tm
4.00 · 20.0%
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-134.4597
eV
Raw total energy
-134.4597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.4117
Total magnetisation
16.7072
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tm2AlCo2 MnAlCo2 TmCo2 Mn

Computed at

2022-07-14 12:14:24.927516

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: agm005144348).

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 agm005144348
data_agm005144348
_cell_length_a     3.26311
_cell_length_b     9.40236
_cell_length_c     9.40236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.47302
_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 0.67678 0.17678 1.00000
  Tm2 Tm 0.00000 0.32322 0.82322 1.00000
  Tm3 Tm 0.00000 0.17678 0.32322 1.00000
  Tm4 Tm 0.00000 0.82322 0.67678 1.00000
  Mn1 Mn 0.00000 0.12341 0.62341 1.00000
  Mn2 Mn 0.00000 0.87659 0.37659 1.00000
  Mn3 Mn 0.00000 0.62341 0.87659 1.00000
  Mn4 Mn 0.00000 0.37659 0.12341 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.20178 0.06009 1.00000
  Co2 Co 0.50000 0.79822 0.93991 1.00000
  Co3 Co 0.50000 0.06009 0.79822 1.00000
  Co4 Co 0.50000 0.70178 0.43991 1.00000
  Co5 Co 0.50000 0.93991 0.20178 1.00000
  Co6 Co 0.50000 0.29822 0.56009 1.00000
  Co7 Co 0.50000 0.56009 0.70178 1.00000
  Co8 Co 0.50000 0.43991 0.29822 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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