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Sc2CdH7

Alexandria ALEX

Alex-ID: agm006197262 · Space group: Cm (#8)

Basic Information

Formula
Sc2CdH7
Alex-ID
agm006197262
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.08
ų
Cell a
4.9866
Å
Cell b
6.7782
Å
Cell c
6.7774
Å
α angle
152.20
°
β angle
59.53
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CdH7
Sc
2.00 · 20.0%
H
7.00 · 70.0%
Cd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-39.8175
eV
Raw total energy
-39.8175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_691_spg2

Decomposition

ScH3 CdH4 Cd

Computed at

2023-12-04 22:44:15

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: agm006197262).

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 agm006197262
data_agm006197262
_cell_length_a     4.98656
_cell_length_b     6.77817
_cell_length_c     6.77745
_cell_angle_alpha  152.20440
_cell_angle_beta   59.52600
_cell_angle_gamma  120.47892
_cell_volume       91.08243
_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 0.33065 0.67842 0.67275 1.00000
  Sc2 Sc 0.61518 0.02754 0.32378 1.00000
  H1 H 0.30542 0.08008 0.27111 1.00000
  H2 H 0.66308 0.63630 0.71484 1.00000
  H3 H 0.33712 0.47385 0.87712 1.00000
  H4 H 0.07183 0.17789 0.17316 1.00000
  H5 H 0.44242 0.85004 0.50132 1.00000
  H6 H 0.58555 0.27615 0.07466 1.00000
  H7 H 0.87337 0.53022 0.82104 1.00000
  Cd1 Cd 0.00776 0.32689 0.03838 1.00000
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