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Ho7TmMg2

Alexandria ALEX

Alex-ID: agm003509302 · Space group: Cmmm (#65)

Basic Information

Formula
Ho7TmMg2
Alex-ID
agm003509302
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.33
ų
Cell a
5.1667
Å
Cell b
9.2650
Å
Cell c
9.2651
Å
α angle
123.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7TmMg2
Ho
7.00 · 70.0%
Tm
1.00 · 10.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6210
eV/atom
Formation energy
0.5826
eV/atom
Corrected total energy
-33.8844
eV
Raw total energy
-33.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
16.2614
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

HoTm2 Ho7Tm2 Ho2Mg

Computed at

2022-03-13 04:56:46.463323

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: agm003509302).

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 agm003509302
data_agm003509302
_cell_length_a     5.16671
_cell_length_b     9.26504
_cell_length_c     9.26507
_cell_angle_alpha  123.61864
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.33471
_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 0.79225 0.20774 1.00000
  Ho2 Ho 0.00000 0.20775 0.79226 1.00000
  Ho3 Ho 0.50000 0.06992 0.29321 1.00000
  Ho4 Ho 0.50000 0.93008 0.70679 1.00000
  Ho5 Ho 0.50000 0.29321 0.06992 1.00000
  Ho6 Ho 0.50000 0.70679 0.93008 1.00000
  Ho7 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.70013 0.29987 1.00000
  Mg2 Mg 0.50000 0.29987 0.70013 1.00000
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