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Y2Ho2Th2Mg

Alexandria ALEX

Alex-ID: agm016825547 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Ho2Th2Mg
Alex-ID
agm016825547
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.89
ų
Cell a
16.8806
Å
Cell b
16.8806
Å
Cell c
16.8806
Å
α angle
167.80
°
β angle
167.80
°
γ angle
17.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2Th2Mg
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-38.6239
eV
Raw total energy
-38.6239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
8.3794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Y2Mg HoTh

Computed at

2025-05-06 23:47:19

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: agm016825547).

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 agm016825547
data_agm016825547
_cell_length_a     16.88056
_cell_length_b     16.88056
_cell_length_c     16.88056
_cell_angle_alpha  167.79737
_cell_angle_beta   167.79737
_cell_angle_gamma  17.29006
_cell_volume       214.89068
_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 0.20971 0.20971 0.00000 1.00000
  Y2 Y 0.79029 0.79029 0.00000 1.00000
  Ho1 Ho 0.06515 0.06515 0.00000 1.00000
  Ho2 Ho 0.93485 0.93485 0.00000 1.00000
  Th1 Th 0.36341 0.36341 0.00000 1.00000
  Th2 Th 0.63659 0.63659 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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