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Hf2Be17

Alexandria ALEX

Alex-ID: agm005247625 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Hf2Be17
Alex-ID
agm005247625
Elements
2
Sites
114
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,055.91
ų
Cell a
7.4801
Å
Cell b
7.4801
Å
Cell c
21.7910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Be17
Hf
12.00 · 10.5%
Be
102.00 · 89.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2390
eV/atom
Corrected total energy
-526.7595
eV
Raw total energy
-526.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B17_2_spg194

Decomposition

Hf2Be17

Computed at

2024-10-03 22:43:20

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: agm005247625).

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 agm005247625
data_agm005247625
_cell_length_a     7.48014
_cell_length_b     7.48014
_cell_length_c     21.79097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1055.90986
_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
  Hf1 Hf 0.33333 0.66667 0.58587 1.00000
  Hf2 Hf 0.66667 0.33333 0.41413 1.00000
  Hf3 Hf 0.66667 0.33333 0.08587 1.00000
  Hf4 Hf 0.33333 0.66667 0.91413 1.00000
  Hf5 Hf 0.33333 0.66667 0.25000 1.00000
  Hf6 Hf 0.66667 0.33333 0.75000 1.00000
  Hf7 Hf 0.00000 0.00000 0.08088 1.00000
  Hf8 Hf 0.00000 0.00000 0.91912 1.00000
  Hf9 Hf 0.00000 0.00000 0.58088 1.00000
  Hf10 Hf 0.00000 0.00000 0.41912 1.00000
  Hf11 Hf 0.33333 0.66667 0.75000 1.00000
  Hf12 Hf 0.66667 0.33333 0.25000 1.00000
  Be1 Be 0.16548 0.33095 0.99497 1.00000
  Be2 Be 0.83452 0.66905 0.00503 1.00000
  Be3 Be 0.66905 0.83452 0.99497 1.00000
  Be4 Be 0.83452 0.66905 0.49497 1.00000
  Be5 Be 0.33095 0.16548 0.00503 1.00000
  Be6 Be 0.16548 0.33095 0.50503 1.00000
  Be7 Be 0.16548 0.83452 0.99497 1.00000
  Be8 Be 0.33095 0.16548 0.49497 1.00000
  Be9 Be 0.83452 0.16548 0.00503 1.00000
  Be10 Be 0.66905 0.83452 0.50503 1.00000
  Be11 Be 0.83452 0.16548 0.49497 1.00000
  Be12 Be 0.16548 0.83452 0.50503 1.00000
  Be13 Be 0.33333 0.66667 0.13082 1.00000
  Be14 Be 0.66667 0.33333 0.86918 1.00000
  Be15 Be 0.66667 0.33333 0.63082 1.00000
  Be16 Be 0.33333 0.66667 0.36918 1.00000
  Be17 Be 0.04563 0.37885 0.08317 1.00000
  Be18 Be 0.95437 0.62115 0.91683 1.00000
  Be19 Be 0.62115 0.66682 0.08317 1.00000
  Be20 Be 0.95437 0.62115 0.58317 1.00000
  Be21 Be 0.37885 0.04563 0.91683 1.00000
  Be22 Be 0.37885 0.33323 0.91683 1.00000
  Be23 Be 0.04563 0.37885 0.41683 1.00000
  Be24 Be 0.62115 0.95437 0.08317 1.00000
  Be25 Be 0.33323 0.95437 0.08317 1.00000
  Be26 Be 0.37885 0.33323 0.58317 1.00000
  Be27 Be 0.66682 0.62115 0.91683 1.00000
  Be28 Be 0.66682 0.04563 0.91683 1.00000
  Be29 Be 0.62115 0.66682 0.41683 1.00000
  Be30 Be 0.33323 0.37885 0.08317 1.00000
  Be31 Be 0.62115 0.95437 0.41683 1.00000
  Be32 Be 0.37885 0.04563 0.58317 1.00000
  Be33 Be 0.66682 0.04563 0.58317 1.00000
  Be34 Be 0.33323 0.37885 0.41683 1.00000
  Be35 Be 0.33323 0.95437 0.41683 1.00000
  Be36 Be 0.66682 0.62115 0.58317 1.00000
  Be37 Be 0.95437 0.33323 0.91683 1.00000
  Be38 Be 0.04563 0.66682 0.08317 1.00000
  Be39 Be 0.04563 0.66682 0.41683 1.00000
  Be40 Be 0.95437 0.33323 0.58317 1.00000
  Be41 Be 0.50147 0.00294 0.17154 1.00000
  Be42 Be 0.49853 0.99706 0.82846 1.00000
  Be43 Be 0.99706 0.49853 0.17154 1.00000
  Be44 Be 0.49853 0.99706 0.67154 1.00000
  Be45 Be 0.00294 0.50147 0.82846 1.00000
  Be46 Be 0.50147 0.00294 0.32846 1.00000
  Be47 Be 0.50147 0.49853 0.17154 1.00000
  Be48 Be 0.00294 0.50147 0.67154 1.00000
  Be49 Be 0.49853 0.50147 0.82846 1.00000
  Be50 Be 0.99706 0.49853 0.32846 1.00000
  Be51 Be 0.49853 0.50147 0.67154 1.00000
  Be52 Be 0.50147 0.49853 0.32846 1.00000
  Be53 Be 0.00000 0.00000 0.20156 1.00000
  Be54 Be 0.00000 0.00000 0.79844 1.00000
  Be55 Be 0.00000 0.00000 0.70156 1.00000
  Be56 Be 0.00000 0.00000 0.29844 1.00000
  Be57 Be 0.16775 0.33549 0.66261 1.00000
  Be58 Be 0.83225 0.66451 0.33739 1.00000
  Be59 Be 0.66451 0.83225 0.66261 1.00000
  Be60 Be 0.83225 0.66451 0.16261 1.00000
  Be61 Be 0.33549 0.16775 0.33739 1.00000
  Be62 Be 0.16775 0.33549 0.83739 1.00000
  Be63 Be 0.16775 0.83225 0.66261 1.00000
  Be64 Be 0.33549 0.16775 0.16261 1.00000
  Be65 Be 0.83225 0.16775 0.33739 1.00000
  Be66 Be 0.66451 0.83225 0.83739 1.00000
  Be67 Be 0.83225 0.16775 0.16261 1.00000
  Be68 Be 0.16775 0.83225 0.83739 1.00000
  Be69 Be 0.16680 0.33359 0.16635 1.00000
  Be70 Be 0.83320 0.66641 0.83365 1.00000
  Be71 Be 0.66641 0.83320 0.16635 1.00000
  Be72 Be 0.83320 0.66641 0.66635 1.00000
  Be73 Be 0.33359 0.16680 0.83365 1.00000
  Be74 Be 0.16680 0.33359 0.33365 1.00000
  Be75 Be 0.16680 0.83320 0.16635 1.00000
  Be76 Be 0.33359 0.16680 0.66635 1.00000
  Be77 Be 0.83320 0.16680 0.83365 1.00000
  Be78 Be 0.66641 0.83320 0.33365 1.00000
  Be79 Be 0.83320 0.16680 0.66635 1.00000
  Be80 Be 0.16680 0.83320 0.33365 1.00000
  Be81 Be 0.33333 0.66667 0.03452 1.00000
  Be82 Be 0.66667 0.33333 0.96548 1.00000
  Be83 Be 0.66667 0.33333 0.53452 1.00000
  Be84 Be 0.33333 0.66667 0.46548 1.00000
  Be85 Be 0.99881 0.28746 0.25000 1.00000
  Be86 Be 0.00119 0.71254 0.75000 1.00000
  Be87 Be 0.71254 0.71135 0.25000 1.00000
  Be88 Be 0.28746 0.99881 0.75000 1.00000
  Be89 Be 0.28746 0.28865 0.75000 1.00000
  Be90 Be 0.71254 0.00119 0.25000 1.00000
  Be91 Be 0.28865 0.00119 0.25000 1.00000
  Be92 Be 0.71135 0.71254 0.75000 1.00000
  Be93 Be 0.71135 0.99881 0.75000 1.00000
  Be94 Be 0.28865 0.28746 0.25000 1.00000
  Be95 Be 0.00119 0.28865 0.75000 1.00000
  Be96 Be 0.99881 0.71135 0.25000 1.00000
  Be97 Be 0.50000 0.00000 0.00000 1.00000
  Be98 Be 0.00000 0.50000 0.00000 1.00000
  Be99 Be 0.50000 0.00000 0.50000 1.00000
  Be100 Be 0.50000 0.50000 0.00000 1.00000
  Be101 Be 0.00000 0.50000 0.50000 1.00000
  Be102 Be 0.50000 0.50000 0.50000 1.00000
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