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Ho2MgSc7

Alexandria ALEX

Alex-ID: agm003508741 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2MgSc7
Alex-ID
agm003508741
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.00
ų
Cell a
3.2269
Å
Cell b
13.7531
Å
Cell c
13.7532
Å
α angle
154.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgSc7
Ho
2.00 · 20.0%
Mg
1.00 · 10.0%
Sc
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.1579
eV/atom
Corrected total energy
-53.4933
eV
Raw total energy
-53.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5254
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C7_237_spg65

Decomposition

Ho2Mg Sc

Computed at

2022-03-13 05:29:39.986375

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: agm003508741).

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 agm003508741
data_agm003508741
_cell_length_a     3.22686
_cell_length_b     13.75314
_cell_length_c     13.75317
_cell_angle_alpha  154.78744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.99870
_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 0.50000 0.70966 0.29034 1.00000
  Ho2 Ho 0.50000 0.29034 0.70966 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.81872 0.18127 1.00000
  Sc2 Sc 0.00000 0.18128 0.81873 1.00000
  Sc3 Sc 0.50000 0.15136 0.34325 1.00000
  Sc4 Sc 0.50000 0.84864 0.65675 1.00000
  Sc5 Sc 0.50000 0.34325 0.15136 1.00000
  Sc6 Sc 0.50000 0.65675 0.84864 1.00000
  Sc7 Sc 0.50000 0.50000 0.50000 1.00000
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