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ZrScHC

Alexandria ALEX

Alex-ID: agm005191387 · Space group: R-3m (#166)

Basic Information

Formula
ZrScHC
Alex-ID
agm005191387
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.37
ų
Cell a
3.3470
Å
Cell b
3.3470
Å
Cell c
11.2353
Å
α angle
81.43
°
β angle
81.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScHC
Zr
2.00 · 25.0%
Sc
2.00 · 25.0%
H
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-0.6277
eV/atom
Corrected total energy
-59.7081
eV
Raw total energy
-59.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.3910
Total magnetisation
0.9313
μB

Additional Information

Prototype ID

ABCD_20_spg166

Decomposition

Zr6C5 Sc2C ScH2 Sc

Computed at

2022-07-10 12:39:11.701599

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: agm005191387).

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 agm005191387
data_agm005191387
_cell_length_a     3.34697
_cell_length_b     3.34697
_cell_length_c     11.23532
_cell_angle_alpha  81.43399
_cell_angle_beta   81.43399
_cell_angle_gamma  60.00000
_cell_volume       107.37417
_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
  Zr1 Zr 0.20503 0.20503 0.38491 1.00000
  Zr2 Zr 0.79497 0.79497 0.61509 1.00000
  Sc1 Sc 0.62938 0.62938 0.11185 1.00000
  Sc2 Sc 0.37062 0.37062 0.88815 1.00000
  H1 H 0.73343 0.73343 0.79972 1.00000
  H2 H 0.26657 0.26657 0.20028 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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