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Y12Tm7Mg

Alexandria ALEX

Alex-ID: agm003701992 · Space group: R-3m (#166)

Basic Information

Formula
Y12Tm7Mg
Alex-ID
agm003701992
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
628.32
ų
Cell a
8.7079
Å
Cell b
8.7079
Å
Cell c
8.7079
Å
α angle
99.69
°
β angle
99.69
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Tm7Mg
Y
12.00 · 60.0%
Tm
7.00 · 35.0%
Mg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-108.7708
eV
Raw total energy
-108.7708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.2976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Y5Tm YTm2 Y2Mg

Computed at

2022-04-13 20:39:33.308217

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: agm003701992).

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 agm003701992
data_agm003701992
_cell_length_a     8.70794
_cell_length_b     8.70794
_cell_length_c     8.70794
_cell_angle_alpha  99.69107
_cell_angle_beta   99.69107
_cell_angle_gamma  99.69107
_cell_volume       628.31552
_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
  Y1 Y 0.76123 0.23876 0.50002 1.00000
  Y2 Y 0.76124 0.49998 0.23877 1.00000
  Y3 Y 0.34895 0.08509 0.34884 1.00000
  Y4 Y 0.91491 0.65116 0.65105 1.00000
  Y5 Y 0.49998 0.23877 0.76124 1.00000
  Y6 Y 0.65116 0.65105 0.91491 1.00000
  Y7 Y 0.34884 0.34895 0.08509 1.00000
  Y8 Y 0.50002 0.76123 0.23876 1.00000
  Y9 Y 0.08509 0.34884 0.34895 1.00000
  Y10 Y 0.65105 0.91491 0.65116 1.00000
  Y11 Y 0.23876 0.50002 0.76123 1.00000
  Y12 Y 0.23877 0.76124 0.49998 1.00000
  Tm1 Tm 0.09791 0.66896 0.09792 1.00000
  Tm2 Tm 0.33104 0.90208 0.90209 1.00000
  Tm3 Tm 0.90208 0.90209 0.33104 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.09792 0.09791 0.66896 1.00000
  Tm6 Tm 0.66896 0.09792 0.09791 1.00000
  Tm7 Tm 0.90209 0.33104 0.90208 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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