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YThMg17

Alexandria ALEX

Alex-ID: agm005754685 · Space group: R3m (#160)

Basic Information

Formula
YThMg17
Alex-ID
agm005754685
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
456.97
ų
Cell a
7.7690
Å
Cell b
7.7690
Å
Cell c
7.7690
Å
α angle
82.19
°
β angle
82.19
°
γ angle
82.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThMg17
Y
1.00 · 5.3%
Th
1.00 · 5.3%
Mg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.0045
eV/atom
Corrected total energy
-41.0788
eV
Raw total energy
-41.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

YMg7 Mg Th

Computed at

2023-07-11 16:50:36.932740

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: agm005754685).

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 agm005754685
data_agm005754685
_cell_length_a     7.76904
_cell_length_b     7.76904
_cell_length_c     7.76904
_cell_angle_alpha  82.19359
_cell_angle_beta   82.19359
_cell_angle_gamma  82.19359
_cell_volume       456.96933
_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 0.32961 0.32961 0.32961 1.00000
  Th1 Th 0.66986 0.66986 0.66986 1.00000
  Mg1 Mg 0.30333 0.00077 0.69540 1.00000
  Mg2 Mg 0.69540 0.30333 0.00077 1.00000
  Mg3 Mg 0.00077 0.69540 0.30333 1.00000
  Mg4 Mg 0.30333 0.69540 0.00077 1.00000
  Mg5 Mg 0.00077 0.30333 0.69540 1.00000
  Mg6 Mg 0.69540 0.00077 0.30333 1.00000
  Mg7 Mg 0.35157 0.84459 0.35157 1.00000
  Mg8 Mg 0.35157 0.35157 0.84459 1.00000
  Mg9 Mg 0.84459 0.35157 0.35157 1.00000
  Mg10 Mg 0.64539 0.16690 0.64539 1.00000
  Mg11 Mg 0.64539 0.64539 0.16690 1.00000
  Mg12 Mg 0.16690 0.64539 0.64539 1.00000
  Mg13 Mg 0.99485 0.50440 0.99485 1.00000
  Mg14 Mg 0.99485 0.99485 0.50440 1.00000
  Mg15 Mg 0.50440 0.99485 0.99485 1.00000
  Mg16 Mg 0.90204 0.90204 0.90204 1.00000
  Mg17 Mg 0.09998 0.09998 0.09998 1.00000
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