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SrTa(Mn2H3)2

Alexandria ALEX

Alex-ID: agm007015308 · Space group: P6/mmm (#191)

Basic Information

Formula
SrTa(Mn2H3)2
Alex-ID
agm007015308
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
120.72
ų
Cell a
4.3399
Å
Cell b
4.3399
Å
Cell c
7.4009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTa(Mn2H3)2
Sr
1.00 · 8.3%
Ta
1.00 · 8.3%
Mn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-71.4087
eV
Raw total energy
-71.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
5.3758
Total magnetisation
6.4081
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

Sr2MnH6 SrTaH6 TaMn2 Mn4H3

Computed at

2024-01-29 09:13:29.711198

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: agm007015308).

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 agm007015308
data_agm007015308
_cell_length_a     4.33988
_cell_length_b     4.33988
_cell_length_c     7.40093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.71815
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.16247 1.00000
  Mn2 Mn 0.33333 0.66667 0.16247 1.00000
  Mn3 Mn 0.33333 0.66667 0.83753 1.00000
  Mn4 Mn 0.66667 0.33333 0.83753 1.00000
  H1 H 0.50000 0.50000 0.31971 1.00000
  H2 H 0.50000 0.50000 0.68029 1.00000
  H3 H 0.50000 0.00000 0.31971 1.00000
  H4 H 0.00000 0.50000 0.31971 1.00000
  H5 H 0.50000 0.00000 0.68029 1.00000
  H6 H 0.00000 0.50000 0.68029 1.00000
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