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ScAs(H3Rh)2

Alexandria ALEX

Alex-ID: agm007705546 · Space group: C2/c (#15)

Basic Information

Formula
ScAs(H3Rh)2
Alex-ID
agm007705546
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.63
ų
Cell a
6.1482
Å
Cell b
6.1482
Å
Cell c
6.4936
Å
α angle
61.34
°
β angle
61.34
°
γ angle
73.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAs(H3Rh)2
Sc
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-95.2575
eV
Raw total energy
-95.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
4.3557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_274_spg15

Decomposition

ScH6Rh AsRh2 As2Rh

Computed at

2024-03-05 19:17:02.620962

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: agm007705546).

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 agm007705546
data_agm007705546
_cell_length_a     6.14823
_cell_length_b     6.14823
_cell_length_c     6.49357
_cell_angle_alpha  61.33760
_cell_angle_beta   61.33760
_cell_angle_gamma  73.86695
_cell_volume       188.62577
_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 0.81814 0.18186 0.25000 1.00000
  Sc2 Sc 0.18186 0.81814 0.75000 1.00000
  As1 As 0.21279 0.78721 0.25000 1.00000
  As2 As 0.78721 0.21279 0.75000 1.00000
  H1 H 0.60482 0.90944 0.29499 1.00000
  H2 H 0.09056 0.39518 0.20501 1.00000
  H3 H 0.39518 0.09056 0.70501 1.00000
  H4 H 0.90944 0.60482 0.79499 1.00000
  H5 H 0.27853 0.17982 0.43598 1.00000
  H6 H 0.82018 0.72147 0.06402 1.00000
  H7 H 0.72147 0.82018 0.56402 1.00000
  H8 H 0.17982 0.27853 0.93598 1.00000
  H9 H 0.52830 0.36857 0.11995 1.00000
  H10 H 0.63143 0.47170 0.38005 1.00000
  H11 H 0.47170 0.63143 0.88005 1.00000
  H12 H 0.36857 0.52830 0.61995 1.00000
  Rh1 Rh 0.12881 0.41273 0.67446 1.00000
  Rh2 Rh 0.58727 0.87119 0.82554 1.00000
  Rh3 Rh 0.87119 0.58727 0.32554 1.00000
  Rh4 Rh 0.41273 0.12881 0.17446 1.00000
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