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KMg2TaH8

Alexandria ALEX

Alex-ID: agm007441503 · Space group: C2/m (#12)

Basic Information

Formula
KMg2TaH8
Alex-ID
agm007441503
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.91
ų
Cell a
5.3018
Å
Cell b
4.9644
Å
Cell c
6.9140
Å
α angle
110.82
°
β angle
98.56
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2TaH8
K
1.00 · 8.3%
Mg
2.00 · 16.7%
Ta
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-44.2197
eV
Raw total energy
-44.2197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
2.1412
Total magnetisation
0.8643
μB

Additional Information

Prototype ID

ABC2D8_1107_spg5

Decomposition

K4Mg3H10 KTaH6 MgH2 TaH

Computed at

2024-02-08 05:21:30

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: agm007441503).

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 agm007441503
data_agm007441503
_cell_length_a     5.30182
_cell_length_b     4.96444
_cell_length_c     6.91398
_cell_angle_alpha  110.81942
_cell_angle_beta   98.55502
_cell_angle_gamma  117.92618
_cell_volume       138.91225
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.29635 0.59799 0.89779 1.00000
  Mg2 Mg 0.70365 0.40201 0.10221 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63339 0.52842 0.86511 1.00000
  H2 H 0.02790 0.10295 0.75300 1.00000
  H3 H 0.02850 0.68182 0.75255 1.00000
  H4 H 0.36661 0.47158 0.13489 1.00000
  H5 H 0.97150 0.31818 0.24745 1.00000
  H6 H 0.97210 0.89705 0.24700 1.00000
  H7 H 0.36648 0.02820 0.13446 1.00000
  H8 H 0.63352 0.97180 0.86554 1.00000
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