Navigation

HEAS Data Platform · Materials Science Database

Tm6MgZn5

Alexandria ALEX

Alex-ID: agm006103149 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6MgZn5
Alex-ID
agm006103149
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.48
ų
Cell a
5.0134
Å
Cell b
7.1115
Å
Cell c
7.9633
Å
α angle
90.00
°
β angle
71.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MgZn5
Mg
1.00 · 8.3%
Tm
6.00 · 50.0%
Zn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2919
eV/atom
Corrected total energy
-38.3180
eV
Raw total energy
-38.3180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.3220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Tm3MgZn2 TmZn

Computed at

2023-09-01 06:02:42.224154

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: agm006103149).

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 agm006103149
data_agm006103149
_cell_length_a     5.01340
_cell_length_b     7.11152
_cell_length_c     7.96332
_cell_angle_alpha  89.99998
_cell_angle_beta   71.65244
_cell_angle_gamma  89.99991
_cell_volume       269.48213
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.82880 0.74748 0.34240 1.00000
  Tm2 Tm 0.82880 0.25252 0.34240 1.00000
  Tm3 Tm 0.50000 0.26090 1.00000 1.00000
  Tm4 Tm 0.50000 0.73910 0.00000 1.00000
  Tm5 Tm 0.17120 0.74748 0.65760 1.00000
  Tm6 Tm 0.17120 0.25252 0.65760 1.00000
  Zn1 Zn 0.66485 0.50000 0.67030 1.00000
  Zn2 Zn 0.34270 0.00000 0.31460 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.65730 1.00000 0.68540 1.00000
  Zn5 Zn 0.33515 0.50000 0.32970 1.00000
Get direct link