Ho5(Er3Mg)2

Alexandria ALEX

Alex-ID: agm005658635 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ho5(Er3Mg)2

Alex-ID

agm005658635

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

801.42

Å³

Cell a

3.5197

Cell b

10.2355

Cell c

22.2459

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho5(Er3Mg)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1769

eV/atom

Formation energy

0.1453

eV/atom

Corrected total energy

-103.1405

Raw total energy

-103.1405

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0181

DOS at Fermi level

47.6293

Total magnetisation

-0.0020

μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

HoErMg HoEr5 Ho2Mg

Computed at

2023-06-20 03:27:09.063478

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: agm005658635).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658635
data_agm005658635
_cell_length_a     3.51965
_cell_length_b     10.23549
_cell_length_c     22.24588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       801.41609
_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 0.33379 0.49367 1.00000
  Ho2 Ho 0.50000 0.66621 0.50633 1.00000
  Ho3 Ho 0.50000 0.83379 0.00633 1.00000
  Ho4 Ho 0.50000 0.16621 0.99367 1.00000
  Ho5 Ho 0.50000 0.57817 0.25166 1.00000
  Ho6 Ho 0.50000 0.42183 0.74834 1.00000
  Ho7 Ho 0.50000 0.07817 0.24834 1.00000
  Ho8 Ho 0.50000 0.92183 0.75166 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.14273 0.38170 1.00000
  Er2 Er 0.00000 0.85727 0.61830 1.00000
  Er3 Er 0.00000 0.64273 0.11830 1.00000
  Er4 Er 0.00000 0.35727 0.88170 1.00000
  Er5 Er 0.50000 0.33148 0.13421 1.00000
  Er6 Er 0.50000 0.66852 0.86579 1.00000
  Er7 Er 0.50000 0.83148 0.36579 1.00000
  Er8 Er 0.50000 0.16852 0.63421 1.00000
  Er9 Er 0.00000 0.52093 0.38749 1.00000
  Er10 Er 0.00000 0.47907 0.61251 1.00000
  Er11 Er 0.00000 0.02093 0.11251 1.00000
  Er12 Er 0.00000 0.97907 0.88749 1.00000
  Mg1 Mg 0.00000 0.32863 0.26094 1.00000
  Mg2 Mg 0.00000 0.67137 0.73906 1.00000
  Mg3 Mg 0.00000 0.82863 0.23906 1.00000
  Mg4 Mg 0.00000 0.17137 0.76094 1.00000

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