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ScCu4H7

Alexandria ALEX

Alex-ID: agm006540283 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
ScCu4H7
Alex-ID
agm006540283
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
226.40
ų
Cell a
3.0721
Å
Cell b
6.5958
Å
Cell c
11.1730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu4H7
Sc
2.00 · 8.3%
Cu
8.00 · 33.3%
H
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-93.6842
eV
Raw total energy
-93.6842
eV

Electronic Structure

Indirect band gap
0.6626
eV
Direct band gap
0.7561
eV
DOS at Fermi level
-0.0773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_263_spg31

Decomposition

CuH4 ScH3 Cu

Computed at

2025-05-27 06:47:28

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: agm006540283).

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 agm006540283
data_agm006540283
_cell_length_a     3.07207
_cell_length_b     6.59580
_cell_length_c     11.17304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.39647
_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 0.51289 0.16503 0.50000 1.00000
  Sc2 Sc 0.01289 0.83497 0.00000 1.00000
  Cu1 Cu 0.51334 0.10127 0.16670 1.00000
  Cu2 Cu 0.01341 0.35242 0.72281 1.00000
  Cu3 Cu 0.51341 0.64758 0.77719 1.00000
  Cu4 Cu 0.01334 0.89873 0.33330 1.00000
  Cu5 Cu 0.01334 0.89873 0.66670 1.00000
  Cu6 Cu 0.51334 0.10127 0.83330 1.00000
  Cu7 Cu 0.01341 0.35242 0.27719 1.00000
  Cu8 Cu 0.51341 0.64758 0.22281 1.00000
  H1 H 0.01318 0.99613 0.84142 1.00000
  H2 H 0.51318 0.00387 0.65858 1.00000
  H3 H 0.51281 0.69355 0.08150 1.00000
  H4 H 0.01281 0.30645 0.41850 1.00000
  H5 H 0.01281 0.30645 0.58150 1.00000
  H6 H 0.51281 0.69355 0.91850 1.00000
  H7 H 0.51329 0.36198 0.19683 1.00000
  H8 H 0.01329 0.63802 0.30317 1.00000
  H9 H 0.01329 0.63802 0.69683 1.00000
  H10 H 0.51329 0.36198 0.80317 1.00000
  H11 H 0.51294 0.04592 0.00000 1.00000
  H12 H 0.01294 0.95408 0.50000 1.00000
  H13 H 0.01318 0.99613 0.15858 1.00000
  H14 H 0.51318 0.00387 0.34142 1.00000
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