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ScTa(MnH4)2

Alexandria ALEX

Alex-ID: agm007608079 · Space group: C2/m (#12)

Basic Information

Formula
ScTa(MnH4)2
Alex-ID
agm007608079
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.04
ų
Cell a
4.7065
Å
Cell b
4.7065
Å
Cell c
6.6108
Å
α angle
68.82
°
β angle
111.18
°
γ angle
139.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa(MnH4)2
Sc
1.00 · 8.3%
Ta
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-65.2786
eV
Raw total energy
-65.2786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
2.9534
Total magnetisation
2.0010
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

TaMn2 TaMnH6 Sc2MnH6 Mn4H3

Computed at

2025-05-28 05:39:03

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: agm007608079).

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 agm007608079
data_agm007608079
_cell_length_a     4.70646
_cell_length_b     4.70646
_cell_length_c     6.61077
_cell_angle_alpha  68.81619
_cell_angle_beta   111.18381
_cell_angle_gamma  139.91312
_cell_volume       87.04062
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.76406 0.23594 0.67943 1.00000
  Mn2 Mn 0.23594 0.76406 0.32057 1.00000
  H1 H 0.82506 0.17494 0.94410 1.00000
  H2 H 0.58048 0.41952 0.69331 1.00000
  H3 H 0.17494 0.82506 0.05590 1.00000
  H4 H 0.24223 0.75777 0.74286 1.00000
  H5 H 0.75777 0.24223 0.25714 1.00000
  H6 H 0.96779 0.03221 0.77342 1.00000
  H7 H 0.03221 0.96779 0.22658 1.00000
  H8 H 0.41952 0.58048 0.30669 1.00000
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