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ScMn(CuH4)2

Alexandria ALEX

Alex-ID: agm007478641 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ScMn(CuH4)2
Alex-ID
agm007478641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.53
ų
Cell a
4.9614
Å
Cell b
4.9614
Å
Cell c
4.7075
Å
α angle
77.82
°
β angle
77.82
°
γ angle
50.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn(CuH4)2
Sc
1.00 · 8.3%
Mn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.0849
eV/atom
Corrected total energy
-50.7573
eV
Raw total energy
-50.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
2.0003
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2D8_238_spg1

Decomposition

MnH2 Sc2MnH6 Cu CuH4

Computed at

2024-02-08 04:06:25

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: agm007478641).

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 agm007478641
data_agm007478641
_cell_length_a     4.96137
_cell_length_b     4.96137
_cell_length_c     4.70753
_cell_angle_alpha  77.82002
_cell_angle_beta   77.82002
_cell_angle_gamma  50.97655
_cell_volume       87.52980
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.30746 0.30746 0.60333 1.00000
  Cu2 Cu 0.69254 0.69254 0.39667 1.00000
  H1 H 0.91282 0.32632 0.21868 1.00000
  H2 H 0.89976 0.33719 0.66681 1.00000
  H3 H 0.08718 0.67368 0.78132 1.00000
  H4 H 0.10024 0.66281 0.33319 1.00000
  H5 H 0.33719 0.89976 0.66681 1.00000
  H6 H 0.66281 0.10024 0.33319 1.00000
  H7 H 0.67368 0.08718 0.78132 1.00000
  H8 H 0.32632 0.91282 0.21868 1.00000
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