Navigation

HEAS Data Platform · Materials Science Database

Y2Sc4Ge3H2

Alexandria ALEX

Alex-ID: agm004489098 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y2Sc4Ge3H2
Alex-ID
agm004489098
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.19
ų
Cell a
4.3027
Å
Cell b
4.3027
Å
Cell c
11.7023
Å
α angle
100.59
°
β angle
100.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc4Ge3H2
Y
2.00 · 18.2%
Sc
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.7217
eV/atom
Corrected total energy
-66.5223
eV
Raw total energy
-66.5223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
8.2415
Total magnetisation
1.8216
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Y3Sc2Ge3 YH2 Sc5Ge3

Computed at

2022-06-17 21:51:16.286766

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: agm004489098).

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 agm004489098
data_agm004489098
_cell_length_a     4.30268
_cell_length_b     4.30268
_cell_length_c     11.70227
_cell_angle_alpha  100.59347
_cell_angle_beta   100.59347
_cell_angle_gamma  90.00000
_cell_volume       209.19424
_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
  Y1 Y 0.30164 0.30164 0.60329 1.00000
  Y2 Y 0.69836 0.69836 0.39671 1.00000
  Sc1 Sc 0.42162 0.92162 0.84325 1.00000
  Sc2 Sc 0.92162 0.42162 0.84325 1.00000
  Sc3 Sc 0.07838 0.57838 0.15675 1.00000
  Sc4 Sc 0.57838 0.07838 0.15675 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16801 0.16801 0.33602 1.00000
  Ge3 Ge 0.83199 0.83199 0.66398 1.00000
  H1 H 0.40537 0.40537 0.81073 1.00000
  H2 H 0.59463 0.59463 0.18927 1.00000
Get direct link