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Sc2Zn3InH12

Alexandria ALEX

Alex-ID: agm006874151 · Space group: P1 (#1)

Basic Information

Formula
Sc2Zn3InH12
Alex-ID
agm006874151
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.98
ų
Cell a
4.5248
Å
Cell b
6.3134
Å
Cell c
6.5107
Å
α angle
81.62
°
β angle
85.53
°
γ angle
82.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Zn3InH12
Sc
2.00 · 11.1%
Zn
3.00 · 16.7%
In
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-60.0113
eV
Raw total energy
-60.0113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_742_spg1

Decomposition

ZnH2 ScH3 In

Computed at

2025-05-27 14:09:13

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: agm006874151).

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 agm006874151
data_agm006874151
_cell_length_a     4.52477
_cell_length_b     6.31338
_cell_length_c     6.51073
_cell_angle_alpha  81.61679
_cell_angle_beta   85.53232
_cell_angle_gamma  82.20411
_cell_volume       181.98068
_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 0.54147 0.39632 0.73255 1.00000
  Sc2 Sc 0.44363 0.55306 0.23773 1.00000
  Zn1 Zn 0.62292 0.86799 0.51333 1.00000
  Zn2 Zn 0.97535 0.56409 0.94035 1.00000
  Zn3 Zn 0.07058 0.20586 0.49803 1.00000
  In1 In 0.10111 0.02867 0.05173 1.00000
  H1 H 0.33460 0.63462 0.91631 1.00000
  H2 H 0.86995 0.15668 0.73581 1.00000
  H3 H 0.40900 0.07867 0.63570 1.00000
  H4 H 0.89976 0.63480 0.18145 1.00000
  H5 H 0.73062 0.40203 0.44610 1.00000
  H6 H 0.23960 0.27944 0.25905 1.00000
  H7 H 0.68503 0.36054 0.03260 1.00000
  H8 H 0.93733 0.97716 0.41497 1.00000
  H9 H 0.45443 0.85455 0.29023 1.00000
  H10 H 0.17079 0.32082 0.86951 1.00000
  H11 H 0.24731 0.51323 0.52115 1.00000
  H12 H 0.76651 0.67148 0.72342 1.00000
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