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TmZrMn2(Al8Co3)2

Alexandria ALEX

Alex-ID: agm010696062 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TmZrMn2(Al8Co3)2
Alex-ID
agm010696062
Elements
5
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
392.72
ų
Cell a
5.1147
Å
Cell b
6.6002
Å
Cell c
12.4483
Å
α angle
88.18
°
β angle
87.50
°
γ angle
69.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrMn2(Al8Co3)2
Tm
1.00 · 3.8%
Zr
1.00 · 3.8%
Mn
2.00 · 7.7%
Al
16.00 · 61.5%
Co
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-141.2029
eV
Raw total energy
-141.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
17.1546
Total magnetisation
5.4670
μB

Additional Information

Prototype ID

ABC2D6E16_11_spg1

Decomposition

Mn4Al5Co Zr2(Al3Co)3 Tm2(Al3Co)3 Mn4Al11 AlCo

Computed at

2024-06-24 11:53:36.903374

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: agm010696062).

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 agm010696062
data_agm010696062
_cell_length_a     5.11474
_cell_length_b     6.60018
_cell_length_c     12.44830
_cell_angle_alpha  88.18194
_cell_angle_beta   87.49888
_cell_angle_gamma  69.31878
_cell_volume       392.71792
_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 0.55890 0.02418 0.47207 1.00000
  Zr1 Zr 0.57904 0.99298 0.97371 1.00000
  Mn1 Mn 0.42486 0.39742 0.31431 1.00000
  Mn2 Mn 0.94300 0.20249 0.90192 1.00000
  Al1 Al 0.28997 0.24995 0.14568 1.00000
  Al2 Al 0.90518 0.34239 0.67253 1.00000
  Al3 Al 0.19391 0.80214 0.35619 1.00000
  Al4 Al 0.71702 0.63541 0.82191 1.00000
  Al5 Al 0.97544 0.26872 0.32652 1.00000
  Al6 Al 0.34490 0.36150 0.82767 1.00000
  Al7 Al 0.55686 0.66974 0.18053 1.00000
  Al8 Al 0.22947 0.65756 0.67326 1.00000
  Al9 Al 0.10865 0.92129 0.06643 1.00000
  Al10 Al 0.80391 0.99961 0.74301 1.00000
  Al11 Al 0.73634 0.99407 0.23734 1.00000
  Al12 Al 0.31653 0.99725 0.74602 1.00000
  Al13 Al 0.58018 0.50163 0.49890 1.00000
  Al14 Al 0.97191 0.54172 0.00456 1.00000
  Al15 Al 0.08548 0.49993 0.49403 1.00000
  Al16 Al 0.48812 0.50626 0.99711 1.00000
  Co1 Co 0.75166 0.67165 0.35249 1.00000
  Co2 Co 0.15751 0.76903 0.87598 1.00000
  Co3 Co 0.79833 0.28795 0.12878 1.00000
  Co4 Co 0.43234 0.27765 0.63648 1.00000
  Co5 Co 0.06849 0.62986 0.18380 1.00000
  Co6 Co 0.70721 0.72663 0.63061 1.00000
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