Navigation

HEAS Data Platform · Materials Science Database

AcMgNi4H3

Alexandria ALEX

Alex-ID: agm085774792 · Space group: P6/mmm (#191)

Basic Information

Formula
AcMgNi4H3
Alex-ID
agm085774792
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
112.74
ų
Cell a
4.2946
Å
Cell b
4.2946
Å
Cell c
7.0583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMgNi4H3
Ac
1.00 · 11.1%
Mg
1.00 · 11.1%
Ni
4.00 · 44.4%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-0.1328
eV/atom
Corrected total energy
-39.7527
eV
Raw total energy
-39.7527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_363_spg191

Decomposition

AcNiH4 AcNi5 MgNi2

Computed at

2025-02-23 01:38:13

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: agm085774792).

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 agm085774792
data_agm085774792
_cell_length_a     4.29456
_cell_length_b     4.29456
_cell_length_c     7.05828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       112.73698
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.68480 1.00000
  Ni2 Ni 0.66667 0.33333 0.31520 1.00000
  Ni3 Ni 0.66667 0.33333 0.68480 1.00000
  Ni4 Ni 0.33333 0.66667 0.31520 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
Get direct link