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Th4Al3(Ni2H11)2

Alexandria ALEX

Alex-ID: agm006397288 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
Th4Al3(Ni2H11)2
Alex-ID
agm006397288
Elements
4
Sites
33
Space group
P-43m (#215)
Crystal system
cubic
Volume
287.70
ų
Cell a
6.6015
Å
Cell b
6.6015
Å
Cell c
6.6015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Al3(Ni2H11)2
Th
4.00 · 12.1%
Al
3.00 · 9.1%
Ni
4.00 · 12.1%
H
22.00 · 66.7%

Energy & Stability

Energy above hull
0.3076
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-140.7465
eV
Raw total energy
-140.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0591
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B4C4D22_0_spg215

Decomposition

AlH9 Th4H15 Th(NiH3)2 AlNi

Computed at

2024-10-21 18:39:16.253193

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: agm006397288).

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 agm006397288
data_agm006397288
_cell_length_a     6.60153
_cell_length_b     6.60153
_cell_length_c     6.60153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.69649
_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
  Th1 Th 0.29354 0.29354 0.70646 1.00000
  Th2 Th 0.29354 0.70646 0.29354 1.00000
  Th3 Th 0.70646 0.29354 0.29354 1.00000
  Th4 Th 0.70646 0.70646 0.70646 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.81395 0.81395 0.18605 1.00000
  Ni2 Ni 0.81395 0.18605 0.81395 1.00000
  Ni3 Ni 0.18605 0.81395 0.81395 1.00000
  Ni4 Ni 0.18605 0.18605 0.18605 1.00000
  H1 H 0.00000 0.50000 0.26388 1.00000
  H2 H 0.50000 0.73612 0.00000 1.00000
  H3 H 0.73612 0.00000 0.50000 1.00000
  H4 H 0.00000 0.73612 0.50000 1.00000
  H5 H 0.50000 0.00000 0.26388 1.00000
  H6 H 0.73612 0.50000 0.00000 1.00000
  H7 H 0.00000 0.50000 0.73612 1.00000
  H8 H 0.50000 0.26388 0.00000 1.00000
  H9 H 0.00000 0.26388 0.50000 1.00000
  H10 H 0.50000 0.00000 0.73612 1.00000
  H11 H 0.26388 0.00000 0.50000 1.00000
  H12 H 0.26388 0.50000 0.00000 1.00000
  H13 H 0.00000 0.00000 0.22295 1.00000
  H14 H 0.00000 0.77705 0.00000 1.00000
  H15 H 0.77705 0.00000 0.00000 1.00000
  H16 H 0.00000 0.00000 0.77705 1.00000
  H17 H 0.00000 0.22295 0.00000 1.00000
  H18 H 0.22295 0.00000 0.00000 1.00000
  H19 H 0.65557 0.65557 0.34443 1.00000
  H20 H 0.65557 0.34443 0.65557 1.00000
  H21 H 0.34443 0.65557 0.65557 1.00000
  H22 H 0.34443 0.34443 0.34443 1.00000
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