Sc(BeH4)2

Alexandria ALEX

Alex-ID: agm075813164 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sc(BeH4)2

Alex-ID

agm075813164

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

259.15

Å³

Cell a

4.3533

Cell b

4.1819

Cell c

15.3850

α angle

89.67

β angle

98.86

γ angle

110.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc(BeH4)2

3.00 · 9.1%

6.00 · 18.2%

24.00 · 72.7%

Energy & Stability

Energy above hull

0.1278

eV/atom

Formation energy

-0.1856

eV/atom

Corrected total energy

-125.2294

Raw total energy

-125.2294

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.2230

Total magnetisation

0.0012

μB

Additional Information

Prototype ID

AB2C8_4265_spg1

Decomposition

BeH4 ScH3 BeH2

Computed at

2025-05-28 03:39:46

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: agm075813164).

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 agm075813164
data_agm075813164
_cell_length_a     4.35326
_cell_length_b     4.18192
_cell_length_c     15.38497
_cell_angle_alpha  89.66642
_cell_angle_beta   98.85697
_cell_angle_gamma  110.33857
_cell_volume       259.14578
_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
  Sc1 Sc 0.05800 0.77434 0.98647 1.00000
  Sc2 Sc 0.18242 0.70522 0.35517 1.00000
  Sc3 Sc 0.47062 0.10792 0.69736 1.00000
  Be1 Be 0.80224 0.06385 0.23939 1.00000
  Be2 Be 0.87725 0.86401 0.79556 1.00000
  Be3 Be 0.45032 0.60846 0.54998 1.00000
  Be4 Be 0.39347 0.92681 0.14395 1.00000
  Be5 Be 0.70580 0.15060 0.91569 1.00000
  Be6 Be 0.62643 0.44168 0.42859 1.00000
  H1 H 0.59029 0.62393 0.74024 1.00000
  H2 H 0.05217 0.38475 0.25745 1.00000
  H3 H 0.04452 0.68868 0.65681 1.00000
  H4 H 0.43211 0.95836 0.24368 1.00000
  H5 H 0.01394 0.13361 0.73628 1.00000
  H6 H 0.88574 0.77525 0.25595 1.00000
  H7 H 0.27294 0.61143 0.09230 1.00000
  H8 H 0.61552 0.93239 0.59886 1.00000
  H9 H 0.68202 0.55917 0.06544 1.00000
  H10 H 0.06293 0.80219 0.61458 1.00000
  H11 H 0.83324 0.52185 0.09066 1.00000
  H12 H 0.27951 0.32878 0.60056 1.00000
  H13 H 0.28687 0.24601 0.38831 1.00000
  H14 H 0.05644 0.26768 0.95303 1.00000
  H15 H 0.82600 0.30070 0.38796 1.00000
  H16 H 0.62021 0.43679 0.92640 1.00000
  H17 H 0.68629 0.75666 0.38525 1.00000
  H18 H 0.56836 0.87831 0.97201 1.00000
  H19 H 0.21216 0.09959 0.09082 1.00000
  H20 H 0.09343 0.76702 0.85787 1.00000
  H21 H 0.22700 0.69536 0.48172 1.00000
  H22 H 0.74222 0.06698 0.14508 1.00000
  H23 H 0.66061 0.03979 0.82537 1.00000
  H24 H 0.68891 0.48182 0.52122 1.00000

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