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BaSc(CuH4)2

Alexandria ALEX

Alex-ID: agm007385757 · Space group: Cm (#8)

Basic Information

Formula
BaSc(CuH4)2
Alex-ID
agm007385757
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.99
ų
Cell a
4.8855
Å
Cell b
4.8889
Å
Cell c
6.7310
Å
α angle
111.65
°
β angle
87.51
°
γ angle
123.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc(CuH4)2
Ba
1.00 · 8.3%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-46.4298
eV
Raw total energy
-46.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

ScH3 BaCuH3 Cu CuH4

Computed at

2024-02-10 18:17:10

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: agm007385757).

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 agm007385757
data_agm007385757
_cell_length_a     4.88549
_cell_length_b     4.88889
_cell_length_c     6.73099
_cell_angle_alpha  111.64524
_cell_angle_beta   87.50939
_cell_angle_gamma  123.45868
_cell_volume       121.98815
_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
  Ba1 Ba 0.39523 0.41376 0.97617 1.00000
  Sc1 Sc 0.88765 0.44063 0.49758 1.00000
  Cu1 Cu 0.60013 0.85974 0.62784 1.00000
  Cu2 Cu 0.17650 0.99308 0.33633 1.00000
  H1 H 0.82153 0.92862 0.41395 1.00000
  H2 H 0.86033 0.30237 0.76170 1.00000
  H3 H 0.37081 0.01483 0.54404 1.00000
  H4 H 0.82055 0.75833 0.74642 1.00000
  H5 H 0.31750 0.42536 0.41386 1.00000
  H6 H 0.29103 0.73464 0.76142 1.00000
  H7 H 0.49590 0.08112 0.20974 1.00000
  H8 H 0.96275 0.54757 0.21097 1.00000
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