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ScCu2H7

Alexandria ALEX

Alex-ID: agm006198560 · Space group: P1 (#1)

Basic Information

Formula
ScCu2H7
Alex-ID
agm006198560
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.81
ų
Cell a
4.9845
Å
Cell b
5.8968
Å
Cell c
5.2821
Å
α angle
136.97
°
β angle
51.44
°
γ angle
124.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCu2H7
Sc
1.00 · 10.0%
H
7.00 · 70.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-38.1098
eV
Raw total energy
-38.1098
eV

Electronic Structure

Indirect band gap
0.9549
eV
Direct band gap
1.2574
eV
DOS at Fermi level
-0.0165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1015_spg1

Decomposition

CuH4 ScH3 Cu

Computed at

2023-12-05 15:08:04

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: agm006198560).

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 agm006198560
data_agm006198560
_cell_length_a     4.98454
_cell_length_b     5.89681
_cell_length_c     5.28206
_cell_angle_alpha  136.97258
_cell_angle_beta   51.44004
_cell_angle_gamma  124.96832
_cell_volume       80.80706
_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 0.02543 0.23438 0.76841 1.00000
  H1 H 0.81276 0.63753 0.41824 1.00000
  H2 H 0.00506 0.66000 0.38613 1.00000
  H3 H 0.43614 0.58955 0.89619 1.00000
  H4 H 0.95312 0.13738 0.09779 1.00000
  H5 H 0.61612 0.10980 0.63781 1.00000
  H6 H 0.46217 0.22224 0.24908 1.00000
  H7 H 0.99763 0.64192 0.89444 1.00000
  Cu1 Cu 0.28497 0.00925 0.93766 1.00000
  Cu2 Cu 0.63899 0.81534 0.18242 1.00000
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