KSr(BH4)3

Alexandria ALEX

Alex-ID: agm005283458 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

KSr(BH4)3

Alex-ID

agm005283458

Elements

Sites

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

742.12

Å³

Cell a

8.1451

Cell b

8.0729

Cell c

11.2862

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KSr(BH4)3

4.00 · 5.9%

12.00 · 17.6%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.4867

eV/atom

Corrected total energy

-279.9011

Raw total energy

-279.9011

Electronic Structure

Indirect band gap

6.0199

Direct band gap

6.0199

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D12_24_spg33

Decomposition

KSr(BH4)3

Computed at

2023-05-30 05:20:04.408129

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: agm005283458).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005283458
data_agm005283458
_cell_length_a     8.14512
_cell_length_b     8.07290
_cell_length_c     11.28624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       742.12425
_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
  K1 K 0.52335 0.99214 0.73196 1.00000
  K2 K 0.47665 0.00786 0.23196 1.00000
  K3 K 0.97665 0.49214 0.23196 1.00000
  K4 K 0.02335 0.50786 0.73196 1.00000
  Sr1 Sr 0.96983 0.00426 0.50103 1.00000
  Sr2 Sr 0.03017 0.99574 0.00103 1.00000
  Sr3 Sr 0.53017 0.50426 0.00103 1.00000
  Sr4 Sr 0.46983 0.49574 0.50103 1.00000
  B1 B 0.44345 0.39689 0.76142 1.00000
  B2 B 0.55655 0.60311 0.26142 1.00000
  B3 B 0.05655 0.89689 0.26142 1.00000
  B4 B 0.94345 0.10311 0.76142 1.00000
  B5 B 0.15475 0.32672 0.45558 1.00000
  B6 B 0.84525 0.67328 0.95558 1.00000
  B7 B 0.34525 0.82672 0.95558 1.00000
  B8 B 0.65475 0.17328 0.45558 1.00000
  B9 B 0.74577 0.71857 0.56470 1.00000
  B10 B 0.25423 0.28143 0.06470 1.00000
  B11 B 0.75423 0.21857 0.06470 1.00000
  B12 B 0.24577 0.78143 0.56470 1.00000
  H1 H 0.34468 0.48253 0.81640 1.00000
  H2 H 0.65532 0.51747 0.31640 1.00000
  H3 H 0.15532 0.98253 0.31640 1.00000
  H4 H 0.84468 0.01747 0.81640 1.00000
  H5 H 0.55234 0.48631 0.72188 1.00000
  H6 H 0.44766 0.51369 0.22188 1.00000
  H7 H 0.94766 0.98631 0.22188 1.00000
  H8 H 0.05234 0.01369 0.72188 1.00000
  H9 H 0.50733 0.29639 0.82867 1.00000
  H10 H 0.49267 0.70361 0.32867 1.00000
  H11 H 0.99267 0.79639 0.32867 1.00000
  H12 H 0.00733 0.20361 0.82867 1.00000
  H13 H 0.36992 0.32082 0.68376 1.00000
  H14 H 0.63008 0.67918 0.18376 1.00000
  H15 H 0.13008 0.82082 0.18376 1.00000
  H16 H 0.86992 0.17918 0.68376 1.00000
  H17 H 0.01226 0.30246 0.42565 1.00000
  H18 H 0.98774 0.69754 0.92565 1.00000
  H19 H 0.48774 0.80246 0.92565 1.00000
  H20 H 0.51226 0.19754 0.42565 1.00000
  H21 H 0.23875 0.35363 0.36715 1.00000
  H22 H 0.76125 0.64637 0.86715 1.00000
  H23 H 0.26125 0.85363 0.86715 1.00000
  H24 H 0.73875 0.14637 0.36715 1.00000
  H25 H 0.15623 0.44827 0.52056 1.00000
  H26 H 0.84377 0.55173 0.02056 1.00000
  H27 H 0.34377 0.94827 0.02056 1.00000
  H28 H 0.65623 0.05173 0.52056 1.00000
  H29 H 0.21294 0.20783 0.50870 1.00000
  H30 H 0.78706 0.79217 0.00870 1.00000
  H31 H 0.28706 0.70783 0.00870 1.00000
  H32 H 0.71294 0.29217 0.50870 1.00000
  H33 H 0.59945 0.75208 0.57320 1.00000
  H34 H 0.40055 0.24792 0.07320 1.00000
  H35 H 0.90055 0.25208 0.07320 1.00000
  H36 H 0.09945 0.74792 0.57320 1.00000
  H37 H 0.81880 0.79430 0.64290 1.00000
  H38 H 0.18120 0.20570 0.14290 1.00000
  H39 H 0.68120 0.29430 0.14290 1.00000
  H40 H 0.31880 0.70570 0.64290 1.00000
  H41 H 0.76787 0.56885 0.57672 1.00000
  H42 H 0.23213 0.43115 0.07672 1.00000
  H43 H 0.73213 0.06885 0.07672 1.00000
  H44 H 0.26787 0.93115 0.57672 1.00000
  H45 H 0.79238 0.75692 0.46523 1.00000
  H46 H 0.20762 0.24308 0.96523 1.00000
  H47 H 0.70762 0.25692 0.96523 1.00000
  H48 H 0.29238 0.74308 0.46523 1.00000

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