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Ho5Er5(Ge5Os2)4

Alexandria ALEX

Alex-ID: agm019574263 · Space group: Amm2 (#38)

Basic Information

Formula
Ho5Er5(Ge5Os2)4
Alex-ID
agm019574263
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
735.25
ų
Cell a
13.0646
Å
Cell b
13.0646
Å
Cell c
4.3077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er5(Ge5Os2)4
Ho
5.00 · 13.2%
Er
5.00 · 13.2%
Ge
20.00 · 52.6%
Os
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.5464
eV/atom
Corrected total energy
-248.6559
eV
Raw total energy
-248.6559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.3730
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B5C8D20_0_spg38

Decomposition

Ho5(Ge5Os2)2 Ho3Ge4 Ho5(Ge7Os2)2 ErGe2Os

Computed at

2024-11-14 19:23:41.268353

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: agm019574263).

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 agm019574263
data_agm019574263
_cell_length_a     13.06460
_cell_length_b     13.06460
_cell_length_c     4.30766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98323
_cell_volume       735.24797
_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 0.38202 0.38202 0.00000 1.00000
  Ho2 Ho 0.11797 0.88204 0.00000 1.00000
  Ho3 Ho 0.88204 0.11797 0.00000 1.00000
  Ho4 Ho 0.99987 0.50004 0.50000 1.00000
  Ho5 Ho 0.50004 0.99987 0.50000 1.00000
  Er1 Er 0.82784 0.82784 0.00000 1.00000
  Er2 Er 0.17211 0.17211 0.00000 1.00000
  Er3 Er 0.32806 0.67215 0.00000 1.00000
  Er4 Er 0.67215 0.32806 0.00000 1.00000
  Er5 Er 0.61801 0.61801 0.00000 1.00000
  Ge1 Ge 0.93235 0.93235 0.50000 1.00000
  Ge2 Ge 0.06765 0.06765 0.50000 1.00000
  Ge3 Ge 0.43238 0.56753 0.50000 1.00000
  Ge4 Ge 0.56753 0.43238 0.50000 1.00000
  Ge5 Ge 0.83542 0.30198 0.50000 1.00000
  Ge6 Ge 0.16461 0.69823 0.50000 1.00000
  Ge7 Ge 0.33547 0.19816 0.50000 1.00000
  Ge8 Ge 0.66458 0.80175 0.50000 1.00000
  Ge9 Ge 0.19816 0.33547 0.50000 1.00000
  Ge10 Ge 0.80175 0.66458 0.50000 1.00000
  Ge11 Ge 0.30198 0.83542 0.50000 1.00000
  Ge12 Ge 0.69823 0.16461 0.50000 1.00000
  Ge13 Ge 0.84176 0.49274 0.00000 1.00000
  Ge14 Ge 0.15799 0.50765 0.00000 1.00000
  Ge15 Ge 0.34199 0.00736 0.00000 1.00000
  Ge16 Ge 0.65800 0.99233 0.00000 1.00000
  Ge17 Ge 0.00736 0.34199 0.00000 1.00000
  Ge18 Ge 0.99233 0.65800 0.00000 1.00000
  Ge19 Ge 0.49274 0.84176 0.00000 1.00000
  Ge20 Ge 0.50765 0.15799 0.00000 1.00000
  Os1 Os 0.75217 0.48177 0.50000 1.00000
  Os2 Os 0.24753 0.51846 0.50000 1.00000
  Os3 Os 0.25251 0.01846 0.50000 1.00000
  Os4 Os 0.74753 0.98158 0.50000 1.00000
  Os5 Os 0.01846 0.25251 0.50000 1.00000
  Os6 Os 0.98158 0.74753 0.50000 1.00000
  Os7 Os 0.48177 0.75217 0.50000 1.00000
  Os8 Os 0.51846 0.24753 0.50000 1.00000
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