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Y(Tm3Mg)2

Alexandria ALEX

Alex-ID: agm003483569 · Space group: C2/m (#12)

Basic Information

Formula
Y(Tm3Mg)2
Alex-ID
agm003483569
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
521.27
ų
Cell a
8.7883
Å
Cell b
8.6333
Å
Cell c
8.6333
Å
α angle
66.06
°
β angle
65.65
°
γ angle
65.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Tm3Mg)2
Y
2.00 · 11.1%
Tm
12.00 · 66.7%
Mg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-72.2554
eV
Raw total energy
-72.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4659
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_917_spg12

Decomposition

YTmMg Tm2Mg Tm

Computed at

2022-02-28 14:17:48.015454

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: agm003483569).

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 agm003483569
data_agm003483569
_cell_length_a     8.78828
_cell_length_b     8.63326
_cell_length_c     8.63326
_cell_angle_alpha  66.05855
_cell_angle_beta   65.65125
_cell_angle_gamma  65.65125
_cell_volume       521.27241
_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 0.25000 0.24999 0.75001 1.00000
  Y2 Y 0.75000 0.75001 0.24999 1.00000
  Tm1 Tm 0.32496 0.66906 0.51026 1.00000
  Tm2 Tm 0.17504 0.48974 0.33094 1.00000
  Tm3 Tm 0.67504 0.33094 0.48974 1.00000
  Tm4 Tm 0.82496 0.51026 0.66906 1.00000
  Tm5 Tm 0.92680 0.91200 0.41201 1.00000
  Tm6 Tm 0.57320 0.58799 0.08800 1.00000
  Tm7 Tm 0.07320 0.08800 0.58799 1.00000
  Tm8 Tm 0.42680 0.41201 0.91200 1.00000
  Tm9 Tm 0.17504 0.83092 0.98973 1.00000
  Tm10 Tm 0.32496 0.01027 0.16908 1.00000
  Tm11 Tm 0.82496 0.16908 0.01027 1.00000
  Tm12 Tm 0.67504 0.98973 0.83092 1.00000
  Mg1 Mg 0.99999 0.65497 0.84497 1.00000
  Mg2 Mg 0.50001 0.15503 0.34503 1.00000
  Mg3 Mg 0.00001 0.34503 0.15503 1.00000
  Mg4 Mg 0.49999 0.84497 0.65497 1.00000
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