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TaMn(NiH4)2

Alexandria ALEX

Alex-ID: agm007405850 · Space group: C2/m (#12)

Basic Information

Formula
TaMn(NiH4)2
Alex-ID
agm007405850
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.72
ų
Cell a
4.2350
Å
Cell b
5.0545
Å
Cell c
4.2385
Å
α angle
96.69
°
β angle
89.99
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn(NiH4)2
Ta
1.00 · 8.3%
Mn
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-59.5503
eV
Raw total energy
-59.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.7352
Total magnetisation
2.3562
μB

Additional Information

Prototype ID

ABC2D8_1695_spg2

Decomposition

MnNi4H5 NiH4 TaMnH6 TaNi3

Computed at

2024-10-14 16:06:18.751628

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: agm007405850).

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 agm007405850
data_agm007405850
_cell_length_a     4.23501
_cell_length_b     5.05446
_cell_length_c     4.23846
_cell_angle_alpha  96.68930
_cell_angle_beta   89.98806
_cell_angle_gamma  114.73461
_cell_volume       81.72384
_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
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81565 0.63087 0.43088 1.00000
  Ni2 Ni 0.18435 0.36913 0.56912 1.00000
  H1 H 0.11563 0.70535 0.72124 1.00000
  H2 H 0.62578 0.75894 0.17224 1.00000
  H3 H 0.88437 0.29465 0.27876 1.00000
  H4 H 0.40686 0.29229 0.27752 1.00000
  H5 H 0.59314 0.70771 0.72248 1.00000
  H6 H 0.13406 0.75967 0.17185 1.00000
  H7 H 0.86594 0.24033 0.82815 1.00000
  H8 H 0.37422 0.24106 0.82776 1.00000
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