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Y3TmMg3

Alexandria ALEX

Alex-ID: agm005990773 · Space group: C2/m (#12)

Basic Information

Formula
Y3TmMg3
Alex-ID
agm005990773
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.29
ų
Cell a
7.7208
Å
Cell b
7.7208
Å
Cell c
6.9410
Å
α angle
89.84
°
β angle
89.84
°
γ angle
92.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TmMg3
Y
6.00 · 42.9%
Tm
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-56.2314
eV
Raw total energy
-56.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.8696
Total magnetisation
0.4041
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

YTmMg YMg

Computed at

2023-08-06 07:25:35.790885

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: agm005990773).

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 agm005990773
data_agm005990773
_cell_length_a     7.72082
_cell_length_b     7.72082
_cell_length_c     6.94104
_cell_angle_alpha  89.84450
_cell_angle_beta   89.84450
_cell_angle_gamma  92.72951
_cell_volume       413.29009
_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 0.00005 0.00005 0.75399 1.00000
  Y2 Y 0.49841 0.00131 0.25253 1.00000
  Y3 Y 0.00131 0.49841 0.25253 1.00000
  Y4 Y 0.50159 0.99869 0.74747 1.00000
  Y5 Y 0.99869 0.50159 0.74747 1.00000
  Y6 Y 0.99995 0.99995 0.24601 1.00000
  Tm1 Tm 0.31328 0.31328 0.99590 1.00000
  Tm2 Tm 0.68672 0.68672 0.00410 1.00000
  Mg1 Mg 0.27223 0.27223 0.49929 1.00000
  Mg2 Mg 0.32501 0.67499 0.50000 1.00000
  Mg3 Mg 0.67499 0.32501 0.50000 1.00000
  Mg4 Mg 0.25606 0.74394 1.00000 1.00000
  Mg5 Mg 0.74394 0.25606 0.00000 1.00000
  Mg6 Mg 0.72777 0.72777 0.50071 1.00000
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