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Ho(ThMg3)2

Alexandria ALEX

Alex-ID: agm005773919 · Space group: R-3m (#166)

Basic Information

Formula
Ho(ThMg3)2
Alex-ID
agm005773919
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.95
ų
Cell a
6.2211
Å
Cell b
6.2210
Å
Cell c
6.2210
Å
α angle
93.97
°
β angle
93.96
°
γ angle
93.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ThMg3)2
Ho
1.00 · 11.1%
Th
2.00 · 22.2%
Mg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-28.9739
eV
Raw total energy
-28.9739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

HoMg7 HoMg3 Th

Computed at

2023-07-08 15:47:45.919404

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: agm005773919).

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 agm005773919
data_agm005773919
_cell_length_a     6.22115
_cell_length_b     6.22102
_cell_length_c     6.22102
_cell_angle_alpha  93.96500
_cell_angle_beta   93.96394
_cell_angle_gamma  93.96394
_cell_volume       238.95235
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.65700 0.65706 0.65706 1.00000
  Th2 Th 0.34300 0.34294 0.34294 1.00000
  Mg1 Mg 0.16356 0.49996 0.83638 1.00000
  Mg2 Mg 0.83644 0.16362 0.50004 1.00000
  Mg3 Mg 0.83644 0.50004 0.16362 1.00000
  Mg4 Mg 0.50000 0.16360 0.83640 1.00000
  Mg5 Mg 0.16356 0.83638 0.49996 1.00000
  Mg6 Mg 0.50000 0.83640 0.16360 1.00000
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