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Ac(Sc4H3)2

Alexandria ALEX

Alex-ID: agm072127180 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Sc4H3)2
Alex-ID
agm072127180
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
246.81
ų
Cell a
6.3084
Å
Cell b
6.3084
Å
Cell c
6.3084
Å
α angle
95.87
°
β angle
95.87
°
γ angle
95.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Sc4H3)2
Ac
1.00 · 6.7%
Sc
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.3221
eV/atom
Corrected total energy
-79.0313
eV
Raw total energy
-79.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
13.8583
Total magnetisation
1.8806
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

ScH2 Ac Sc

Computed at

2024-10-06 09:31:28.634231

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: agm072127180).

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 agm072127180
data_agm072127180
_cell_length_a     6.30841
_cell_length_b     6.30841
_cell_length_c     6.30841
_cell_angle_alpha  95.86955
_cell_angle_beta   95.86955
_cell_angle_gamma  95.86955
_cell_volume       246.80686
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.65705 0.65705 0.65705 1.00000
  Sc2 Sc 0.34295 0.34295 0.34295 1.00000
  Sc3 Sc 0.90067 0.24431 0.52339 1.00000
  Sc4 Sc 0.24431 0.52339 0.90067 1.00000
  Sc5 Sc 0.52339 0.90067 0.24431 1.00000
  Sc6 Sc 0.09933 0.75569 0.47661 1.00000
  Sc7 Sc 0.75569 0.47661 0.09933 1.00000
  Sc8 Sc 0.47661 0.09933 0.75569 1.00000
  H1 H 0.42819 0.83021 0.52838 1.00000
  H2 H 0.83021 0.52838 0.42819 1.00000
  H3 H 0.52838 0.42819 0.83021 1.00000
  H4 H 0.57181 0.16979 0.47162 1.00000
  H5 H 0.16979 0.47162 0.57181 1.00000
  H6 H 0.47162 0.57181 0.16979 1.00000
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