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Tm6MgCo

Alexandria ALEX

Alex-ID: agm003768898 · Space group: R-3 (#148)

Basic Information

Formula
Tm6MgCo
Alex-ID
agm003768898
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
238.99
ų
Cell a
6.7488
Å
Cell b
6.7541
Å
Cell c
7.1988
Å
α angle
62.07
°
β angle
62.06
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MgCo
Tm
6.00 · 75.0%
Mg
1.00 · 12.5%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-34.3077
eV
Raw total energy
-34.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2957
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Tm4MgCo Tm

Computed at

2022-04-20 04:10:05.193928

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: agm003768898).

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 agm003768898
data_agm003768898
_cell_length_a     6.74880
_cell_length_b     6.75406
_cell_length_c     7.19875
_cell_angle_alpha  62.07091
_cell_angle_beta   62.05784
_cell_angle_gamma  59.99451
_cell_volume       238.99207
_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 0.02052 0.41470 0.76027 1.00000
  Tm2 Tm 0.80400 0.02041 0.76032 1.00000
  Tm3 Tm 0.58508 0.19563 0.24000 1.00000
  Tm4 Tm 0.19600 0.97959 0.23968 1.00000
  Tm5 Tm 0.97948 0.58530 0.23973 1.00000
  Tm6 Tm 0.41492 0.80437 0.76000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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