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MgTa(ZnH4)2

Alexandria ALEX

Alex-ID: agm007516133 · Space group: P-1 (#2)

Basic Information

Formula
MgTa(ZnH4)2
Alex-ID
agm007516133
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.48
ų
Cell a
4.5656
Å
Cell b
5.0600
Å
Cell c
4.9462
Å
α angle
77.91
°
β angle
84.42
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa(ZnH4)2
Mg
1.00 · 8.3%
Ta
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-42.0485
eV
Raw total energy
-42.0485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

MgH6 Mg(TaH4)2 Zn ZnH2

Computed at

2025-05-27 08:01:29

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: agm007516133).

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 agm007516133
data_agm007516133
_cell_length_a     4.56559
_cell_length_b     5.06001
_cell_length_c     4.94621
_cell_angle_alpha  77.90835
_cell_angle_beta   84.41727
_cell_angle_gamma  69.29151
_cell_volume       104.47927
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.80465 0.40806 0.39216 1.00000
  Zn2 Zn 0.19535 0.59194 0.60784 1.00000
  H1 H 0.63527 0.25150 0.19186 1.00000
  H2 H 0.17881 0.27433 0.24754 1.00000
  H3 H 0.36473 0.74850 0.80814 1.00000
  H4 H 0.70958 0.18238 0.68948 1.00000
  H5 H 0.29042 0.81762 0.31052 1.00000
  H6 H 0.24309 0.22736 0.76155 1.00000
  H7 H 0.75691 0.77264 0.23845 1.00000
  H8 H 0.82119 0.72567 0.75246 1.00000
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