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NdMg(AlH3)2

Alexandria ALEX

Alex-ID: agm007474287 · Space group: C2/c (#15)

Basic Information

Formula
NdMg(AlH3)2
Alex-ID
agm007474287
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.38
ų
Cell a
6.2810
Å
Cell b
6.2810
Å
Cell c
7.3781
Å
α angle
81.84
°
β angle
81.84
°
γ angle
117.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg(AlH3)2
Nd
2.00 · 10.0%
Mg
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.1848
eV/atom
Corrected total energy
-70.2884
eV
Raw total energy
-70.2884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
3.2287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

NdAlH6 NdH3 MgH2 Al

Computed at

2024-03-15 21:45:55.460424

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: agm007474287).

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 agm007474287
data_agm007474287
_cell_length_a     6.28101
_cell_length_b     6.28101
_cell_length_c     7.37811
_cell_angle_alpha  81.83917
_cell_angle_beta   81.83917
_cell_angle_gamma  117.48038
_cell_volume       248.38227
_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
  Nd1 Nd 0.41733 0.58267 0.25000 1.00000
  Nd2 Nd 0.58267 0.41733 0.75000 1.00000
  Mg1 Mg 0.89841 0.10159 0.25000 1.00000
  Mg2 Mg 0.10159 0.89841 0.75000 1.00000
  Al1 Al 0.03099 0.34970 0.63501 1.00000
  Al2 Al 0.65030 0.96901 0.86499 1.00000
  Al3 Al 0.96901 0.65030 0.36499 1.00000
  Al4 Al 0.34970 0.03099 0.13501 1.00000
  H1 H 0.54011 0.96885 0.31215 1.00000
  H2 H 0.03115 0.45989 0.18785 1.00000
  H3 H 0.45989 0.03115 0.68785 1.00000
  H4 H 0.96885 0.54011 0.81215 1.00000
  H5 H 0.09642 0.21698 0.44755 1.00000
  H6 H 0.78302 0.90358 0.05245 1.00000
  H7 H 0.90358 0.78302 0.55245 1.00000
  H8 H 0.21698 0.09642 0.94755 1.00000
  H9 H 0.53692 0.34456 0.09378 1.00000
  H10 H 0.65544 0.46308 0.40622 1.00000
  H11 H 0.46308 0.65544 0.90622 1.00000
  H12 H 0.34456 0.53692 0.59378 1.00000
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