BeH8(NF2)2

Alexandria ALEX

Alex-ID: agm005285580 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

BeH8(NF2)2

Alex-ID

agm005285580

Elements

Sites

120

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

1,002.60

Å³

Cell a

5.9241

Cell b

11.1072

Cell c

15.2371

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BeH8(NF2)2

8.00 · 6.7%

64.00 · 53.3%

16.00 · 13.3%

32.00 · 26.7%

Energy & Stability

Energy above hull

0.0063

eV/atom

Formation energy

-1.6611

eV/atom

Corrected total energy

-609.1845

Raw total energy

-609.1845

Electronic Structure

Indirect band gap

6.6231

Direct band gap

6.6231

DOS at Fermi level

0.0000

Total magnetisation

1.1939

μB

Additional Information

Prototype ID

AB2C4D8_52_spg33

Decomposition

BeH4NF3 H4NF

Computed at

2024-10-18 15:36:45

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: agm005285580).

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 agm005285580
data_agm005285580
_cell_length_a     5.92409
_cell_length_b     11.10724
_cell_length_c     15.23707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1002.60284
_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
  Be1 Be 0.24996 0.41042 0.49909 1.00000
  Be2 Be 0.23271 0.09243 0.24977 1.00000
  Be3 Be 0.73271 0.59243 0.25023 1.00000
  Be4 Be 0.26729 0.09243 0.74977 1.00000
  Be5 Be 0.74996 0.91042 0.00091 1.00000
  Be6 Be 0.25004 0.41042 0.99909 1.00000
  Be7 Be 0.75004 0.91042 0.50091 1.00000
  Be8 Be 0.76729 0.59243 0.75023 1.00000
  H1 H 0.87557 0.18958 0.70748 1.00000
  H2 H 0.12443 0.68958 0.29252 1.00000
  H3 H 0.62443 0.18958 0.20748 1.00000
  H4 H 0.37557 0.68958 0.79252 1.00000
  H5 H 0.61215 0.21551 0.66334 1.00000
  H6 H 0.38785 0.71551 0.33666 1.00000
  H7 H 0.88785 0.21551 0.16334 1.00000
  H8 H 0.11215 0.71551 0.83666 1.00000
  H9 H 0.80248 0.13838 0.60545 1.00000
  H10 H 0.19752 0.63838 0.39455 1.00000
  H11 H 0.69752 0.13838 0.10545 1.00000
  H12 H 0.30248 0.63838 0.89455 1.00000
  H13 H 0.84677 0.28519 0.62060 1.00000
  H14 H 0.15323 0.78519 0.37940 1.00000
  H15 H 0.65323 0.28519 0.12060 1.00000
  H16 H 0.34677 0.78519 0.87940 1.00000
  H17 H 0.92170 0.93832 0.76202 1.00000
  H18 H 0.07830 0.43832 0.23798 1.00000
  H19 H 0.57830 0.93832 0.26202 1.00000
  H20 H 0.42170 0.43832 0.73798 1.00000
  H21 H 0.64909 0.97400 0.78684 1.00000
  H22 H 0.35091 0.47400 0.21316 1.00000
  H23 H 0.85091 0.97400 0.28684 1.00000
  H24 H 0.14909 0.47400 0.71316 1.00000
  H25 H 0.75400 0.83286 0.80592 1.00000
  H26 H 0.24600 0.33286 0.19408 1.00000
  H27 H 0.74600 0.83286 0.30592 1.00000
  H28 H 0.25400 0.33286 0.69408 1.00000
  H29 H 0.71117 0.87888 0.70122 1.00000
  H30 H 0.77947 0.67080 0.05385 1.00000
  H31 H 0.28883 0.37888 0.29878 1.00000
  H32 H 0.21117 0.37888 0.79878 1.00000
  H33 H 0.88756 0.27414 0.90613 1.00000
  H34 H 0.11244 0.77414 0.09387 1.00000
  H35 H 0.61244 0.27414 0.40613 1.00000
  H36 H 0.38756 0.77414 0.59387 1.00000
  H37 H 0.63078 0.30626 0.95245 1.00000
  H38 H 0.36922 0.80626 0.04755 1.00000
  H39 H 0.86922 0.30626 0.45245 1.00000
  H40 H 0.13078 0.80626 0.54755 1.00000
  H41 H 0.70271 0.35503 0.84985 1.00000
  H42 H 0.29729 0.85503 0.15015 1.00000
  H43 H 0.79729 0.35503 0.34985 1.00000
  H44 H 0.20271 0.85503 0.65015 1.00000
  H45 H 0.64776 0.20678 0.86724 1.00000
  H46 H 0.35224 0.70678 0.13276 1.00000
  H47 H 0.85224 0.20678 0.36724 1.00000
  H48 H 0.14776 0.70678 0.63276 1.00000
  H49 H 0.86927 0.52708 0.03453 1.00000
  H50 H 0.13073 0.02708 0.96547 1.00000
  H51 H 0.63073 0.52708 0.53453 1.00000
  H52 H 0.36927 0.02708 0.46547 1.00000
  H53 H 0.59625 0.56817 0.01371 1.00000
  H54 H 0.40375 0.06817 0.98629 1.00000
  H55 H 0.90375 0.56817 0.51371 1.00000
  H56 H 0.09625 0.06817 0.48629 1.00000
  H57 H 0.30150 0.12201 0.55098 1.00000
  H58 H 0.69850 0.62201 0.44902 1.00000
  H59 H 0.19850 0.12201 0.05098 1.00000
  H60 H 0.80150 0.62201 0.94902 1.00000
  H61 H 0.27947 0.17080 0.44615 1.00000
  H62 H 0.72053 0.67080 0.55385 1.00000
  H63 H 0.22053 0.17080 0.94615 1.00000
  H64 H 0.78883 0.87888 0.20122 1.00000
  N1 N 0.76343 0.59678 0.01317 1.00000
  N2 N 0.28320 0.78409 0.10516 1.00000
  N3 N 0.78320 0.28409 0.39484 1.00000
  N4 N 0.25679 0.40617 0.73583 1.00000
  N5 N 0.71680 0.28409 0.89484 1.00000
  N6 N 0.23657 0.09678 0.98683 1.00000
  N7 N 0.73657 0.59678 0.51317 1.00000
  N8 N 0.26343 0.09678 0.48683 1.00000
  N9 N 0.74321 0.90617 0.26417 1.00000
  N10 N 0.24321 0.40617 0.23583 1.00000
  N11 N 0.75679 0.90617 0.76417 1.00000
  N12 N 0.28340 0.70878 0.84936 1.00000
  N13 N 0.71660 0.20878 0.15064 1.00000
  N14 N 0.21660 0.70878 0.34936 1.00000
  N15 N 0.21680 0.78409 0.60516 1.00000
  N16 N 0.78340 0.20878 0.65064 1.00000
  F1 F 0.48093 0.09707 0.81043 1.00000
  F2 F 0.29130 0.95756 0.22791 1.00000
  F3 F 0.79130 0.45756 0.27209 1.00000
  F4 F 0.20870 0.95756 0.72791 1.00000
  F5 F 0.70870 0.45756 0.77209 1.00000
  F6 F 0.17687 0.16594 0.16292 1.00000
  F7 F 0.67687 0.66594 0.33708 1.00000
  F8 F 0.32313 0.16594 0.66292 1.00000
  F9 F 0.96126 0.90782 0.94047 1.00000
  F10 F 0.03874 0.40782 0.05953 1.00000
  F11 F 0.53874 0.90782 0.44047 1.00000
  F12 F 0.46126 0.40782 0.55953 1.00000
  F13 F 0.53507 0.84992 0.96019 1.00000
  F14 F 0.46493 0.34992 0.03981 1.00000
  F15 F 0.96493 0.84992 0.46019 1.00000
  F16 F 0.03507 0.34992 0.53981 1.00000
  F17 F 0.68668 0.04463 0.02248 1.00000
  F18 F 0.31332 0.54463 0.97752 1.00000
  F19 F 0.81332 0.04463 0.52248 1.00000
  F20 F 0.18668 0.54463 0.47752 1.00000
  F21 F 0.81209 0.83825 0.08741 1.00000
  F22 F 0.18791 0.33825 0.91259 1.00000
  F23 F 0.68791 0.83825 0.58741 1.00000
  F24 F 0.31209 0.33825 0.41259 1.00000
  F25 F 0.51907 0.59707 0.18957 1.00000
  F26 F 0.01907 0.09707 0.31043 1.00000
  F27 F 0.98093 0.59707 0.68957 1.00000
  F28 F 0.05199 0.14993 0.79092 1.00000
  F29 F 0.94801 0.64993 0.20908 1.00000
  F30 F 0.44801 0.14993 0.29092 1.00000
  F31 F 0.55199 0.64993 0.70908 1.00000
  F32 F 0.82313 0.66594 0.83708 1.00000

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