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TbHo5Mg6

Alexandria ALEX

Alex-ID: agm006114577 · Space group: Cmmm (#65)

Basic Information

Formula
TbHo5Mg6
Alex-ID
agm006114577
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
323.89
ų
Cell a
5.3586
Å
Cell b
7.5224
Å
Cell c
8.4697
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5Mg6
Mg
6.00 · 50.0%
Tb
1.00 · 8.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-37.9929
eV
Raw total energy
-37.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbHoMg2 HoMg

Computed at

2023-09-17 16:41:55.255657

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: agm006114577).

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 agm006114577
data_agm006114577
_cell_length_a     5.35863
_cell_length_b     7.52239
_cell_length_c     8.46968
_cell_angle_alpha  90.00062
_cell_angle_beta   71.56348
_cell_angle_gamma  90.00227
_cell_volume       323.88721
_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
  Mg1 Mg 0.83408 0.74940 0.33438 1.00000
  Mg2 Mg 0.83408 0.25060 0.33438 1.00000
  Mg3 Mg 0.49998 0.25056 0.00000 1.00000
  Mg4 Mg 0.50002 0.74944 1.00000 1.00000
  Mg5 Mg 0.16592 0.74940 0.66562 1.00000
  Mg6 Mg 0.16592 0.25060 0.66562 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66537 0.50000 0.66750 1.00000
  Ho2 Ho 0.33378 1.00000 0.33420 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66622 0.00000 0.66580 1.00000
  Ho5 Ho 0.33463 0.50000 0.33250 1.00000
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