Navigation

HEAS Data Platform · Materials Science Database

CsMg2ScH8

Alexandria ALEX

Alex-ID: agm007441871 · Space group: P-1 (#2)

Basic Information

Formula
CsMg2ScH8
Alex-ID
agm007441871
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.44
ų
Cell a
4.7224
Å
Cell b
5.3647
Å
Cell c
9.0588
Å
α angle
107.81
°
β angle
90.12
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg2ScH8
Cs
1.00 · 8.3%
Mg
2.00 · 16.7%
Sc
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.2512
eV/atom
Corrected total energy
-39.3089
eV
Raw total energy
-39.3089
eV

Electronic Structure

Indirect band gap
1.4692
eV
Direct band gap
1.4824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1098_spg12

Decomposition

ScH3 CsMgH3 MgH2

Computed at

2024-02-08 05:49:16

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: agm007441871).

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 agm007441871
data_agm007441871
_cell_length_a     4.72237
_cell_length_b     5.36465
_cell_length_c     9.05880
_cell_angle_alpha  107.80978
_cell_angle_beta   90.12179
_cell_angle_gamma  104.80456
_cell_volume       210.43792
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.70306 0.37271 0.87432 1.00000
  Mg2 Mg 0.29694 0.62729 0.12568 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41475 0.64736 0.32033 1.00000
  H2 H 0.64291 0.73188 0.01913 1.00000
  H3 H 0.17701 0.95684 0.18163 1.00000
  H4 H 0.58525 0.35264 0.67967 1.00000
  H5 H 0.82299 0.04316 0.81837 1.00000
  H6 H 0.35709 0.26812 0.98087 1.00000
  H7 H 0.09395 0.64674 0.91160 1.00000
  H8 H 0.90605 0.35326 0.08840 1.00000
Get direct link