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HoBe2H8Pt

Alexandria ALEX

Alex-ID: agm007383441 · Space group: R-3 (#148)

Basic Information

Formula
HoBe2H8Pt
Alex-ID
agm007383441
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
93.22
ų
Cell a
6.5560
Å
Cell b
6.5560
Å
Cell c
6.5560
Å
α angle
37.40
°
β angle
37.40
°
γ angle
37.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBe2H8Pt
Ho
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2759
eV/atom
Formation energy
-0.1383
eV/atom
Corrected total energy
-45.6966
eV
Raw total energy
-45.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6899
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

HoH11 Be2Pt HoH3

Computed at

2024-02-08 10:08:45

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: agm007383441).

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 agm007383441
data_agm007383441
_cell_length_a     6.55603
_cell_length_b     6.55603
_cell_length_c     6.55603
_cell_angle_alpha  37.40160
_cell_angle_beta   37.40160
_cell_angle_gamma  37.40160
_cell_volume       93.21815
_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 0.50000 0.50000 1.00000
  Be1 Be 0.25894 0.25894 0.25894 1.00000
  Be2 Be 0.74106 0.74106 0.74106 1.00000
  H1 H 0.17818 0.17818 0.17818 1.00000
  H2 H 0.29313 0.90955 0.61118 1.00000
  H3 H 0.82182 0.82182 0.82182 1.00000
  H4 H 0.61118 0.29313 0.90955 1.00000
  H5 H 0.38882 0.70687 0.09045 1.00000
  H6 H 0.90955 0.61118 0.29313 1.00000
  H7 H 0.09045 0.38882 0.70687 1.00000
  H8 H 0.70687 0.09045 0.38882 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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