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Ho2Be2Ge3

Alexandria ALEX

Alex-ID: agm005553404 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2Be2Ge3
Alex-ID
agm005553404
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.36
ų
Cell a
3.8915
Å
Cell b
6.8425
Å
Cell c
9.4913
Å
α angle
90.00
°
β angle
101.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Be2Ge3
Ho
4.00 · 28.6%
Be
4.00 · 28.6%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.4481
eV/atom
Corrected total energy
-67.1961
eV
Raw total energy
-67.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
2.9571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

HoBeGe Ge

Computed at

2023-06-03 16:35:57.271912

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: agm005553404).

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 agm005553404
data_agm005553404
_cell_length_a     3.89146
_cell_length_b     6.84246
_cell_length_c     9.49127
_cell_angle_alpha  90.00000
_cell_angle_beta   101.82962
_cell_angle_gamma  90.00000
_cell_volume       247.35801
_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 0.17072 0.25000 0.34144 1.00000
  Ho2 Ho 0.82928 0.75000 0.65856 1.00000
  Ho3 Ho 0.95307 0.25000 0.90614 1.00000
  Ho4 Ho 0.04693 0.75000 0.09386 1.00000
  Be1 Be 0.66505 0.90374 0.33010 1.00000
  Be2 Be 0.33495 0.09626 0.66990 1.00000
  Be3 Be 0.33495 0.40374 0.66990 1.00000
  Be4 Be 0.66505 0.59626 0.33010 1.00000
  Ge1 Ge 0.20857 0.75000 0.41714 1.00000
  Ge2 Ge 0.79143 0.25000 0.58286 1.00000
  Ge3 Ge 0.56431 0.42987 0.12862 1.00000
  Ge4 Ge 0.43569 0.57013 0.87138 1.00000
  Ge5 Ge 0.43569 0.92987 0.87138 1.00000
  Ge6 Ge 0.56431 0.07013 0.12862 1.00000
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