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Tm6Mn2Zn

Alexandria ALEX

Alex-ID: agm005805072 · Space group: Immm (#71)

Basic Information

Formula
Tm6Mn2Zn
Alex-ID
agm005805072
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
425.40
ų
Cell a
8.2093
Å
Cell b
8.2093
Å
Cell c
8.2093
Å
α angle
107.27
°
β angle
111.02
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2Zn
Tm
12.00 · 66.7%
Mn
4.00 · 22.2%
Zn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.0373
eV/atom
Corrected total energy
-93.5650
eV
Raw total energy
-93.5650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
19.6531
Total magnetisation
3.8180
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm2Mn17 Tm2Zn Tm

Computed at

2023-07-08 18:33:54.671153

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: agm005805072).

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 agm005805072
data_agm005805072
_cell_length_a     8.20930
_cell_length_b     8.20931
_cell_length_c     8.20931
_cell_angle_alpha  107.27264
_cell_angle_beta   111.01706
_cell_angle_gamma  110.14733
_cell_volume       425.39625
_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 0.53531 0.72116 0.81415 1.00000
  Tm2 Tm 0.46469 0.27884 0.18585 1.00000
  Tm3 Tm 0.09300 0.27884 0.81415 1.00000
  Tm4 Tm 0.90700 0.72116 0.18585 1.00000
  Tm5 Tm 0.79354 0.76668 0.56021 1.00000
  Tm6 Tm 0.20646 0.23332 0.43979 1.00000
  Tm7 Tm 0.20646 0.76668 0.97314 1.00000
  Tm8 Tm 0.79354 0.23332 0.02686 1.00000
  Tm9 Tm 0.70720 0.39241 0.68522 1.00000
  Tm10 Tm 0.29280 0.60759 0.31478 1.00000
  Tm11 Tm 0.29280 0.97802 0.68522 1.00000
  Tm12 Tm 0.70720 0.02198 0.31478 1.00000
  Mn1 Mn 0.50000 0.39367 0.89367 1.00000
  Mn2 Mn 0.50000 0.60633 0.10633 1.00000
  Mn3 Mn 0.61775 1.00000 0.61775 1.00000
  Mn4 Mn 0.38225 0.00000 0.38225 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
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