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MgTa2(H4Rh)3

Alexandria ALEX

Alex-ID: agm006604516 · Space group: P1 (#1)

Basic Information

Formula
MgTa2(H4Rh)3
Alex-ID
agm006604516
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.62
ų
Cell a
4.9040
Å
Cell b
5.4917
Å
Cell c
7.1263
Å
α angle
114.37
°
β angle
109.88
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa2(H4Rh)3
Mg
1.00 · 5.6%
Ta
2.00 · 11.1%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.1762
eV/atom
Corrected total energy
-89.4034
eV
Raw total energy
-89.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_490_spg1

Decomposition

TaH5 Mg2H7Rh TaHRh3 H2

Computed at

2024-02-26 10:35:19

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: agm006604516).

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 agm006604516
data_agm006604516
_cell_length_a     4.90398
_cell_length_b     5.49170
_cell_length_c     7.12629
_cell_angle_alpha  114.36775
_cell_angle_beta   109.88457
_cell_angle_gamma  89.16195
_cell_volume       162.61971
_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 0.81918 0.09156 0.89511 1.00000
  Ta1 Ta 0.05332 0.20601 0.37710 1.00000
  Ta2 Ta 0.17344 0.83116 0.60181 1.00000
  H1 H 0.44528 0.62160 0.32637 1.00000
  H2 H 0.76213 0.95308 0.10507 1.00000
  H3 H 0.16262 0.20045 0.65221 1.00000
  H4 H 0.52396 0.66824 0.75330 1.00000
  H5 H 0.00519 0.51415 0.61642 1.00000
  H6 H 0.34576 0.19844 0.89920 1.00000
  H7 H 0.66865 0.29825 0.67337 1.00000
  H8 H 0.16589 0.78830 0.86951 1.00000
  H9 H 0.87091 0.86928 0.35992 1.00000
  H10 H 0.66602 0.34252 0.27776 1.00000
  H11 H 0.01835 0.51113 0.31195 1.00000
  H12 H 0.26674 0.90651 0.21632 1.00000
  Rh1 Rh 0.56643 0.95187 0.46369 1.00000
  Rh2 Rh 0.59199 0.48783 0.52685 1.00000
  Rh3 Rh 0.39410 0.05964 0.07405 1.00000
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