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Nd(MgH3)4

Alexandria ALEX

Alex-ID: agm099415335 · Space group: Pm (#6)

Basic Information

Formula
Nd(MgH3)4
Alex-ID
agm099415335
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
193.78
ų
Cell a
3.7808
Å
Cell b
6.9614
Å
Cell c
7.6811
Å
α angle
106.56
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(MgH3)4
Nd
1.00 · 5.9%
Mg
4.00 · 23.5%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.2642
eV/atom
Corrected total energy
-54.5186
eV
Raw total energy
-54.5186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_687_spg6

Decomposition

MgH6 NdH3 MgH2

Computed at

2025-04-22 04:56:03

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: agm099415335).

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 agm099415335
data_agm099415335
_cell_length_a     3.78084
_cell_length_b     6.96144
_cell_length_c     7.68108
_cell_angle_alpha  106.55973
_cell_angle_beta   90.01338
_cell_angle_gamma  89.98985
_cell_volume       193.78119
_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 0.61859 0.68999 0.83583 1.00000
  Mg1 Mg 0.11853 0.96660 0.19196 1.00000
  Mg2 Mg 0.11827 0.83259 0.53506 1.00000
  Mg3 Mg 0.11764 0.45847 0.08898 1.00000
  Mg4 Mg 0.11768 0.33466 0.55386 1.00000
  H1 H 0.50918 0.04319 0.87798 1.00000
  H2 H 0.61849 0.92488 0.13739 1.00000
  H3 H 0.11812 0.62552 0.65578 1.00000
  H4 H 0.61748 0.50397 0.05381 1.00000
  H5 H 0.11840 0.71365 0.99318 1.00000
  H6 H 0.61833 0.83079 0.59091 1.00000
  H7 H 0.11436 0.34397 0.81156 1.00000
  H8 H 0.61764 0.40344 0.56421 1.00000
  H9 H 0.72257 0.04363 0.87806 1.00000
  H10 H 0.11796 0.70322 0.29248 1.00000
  H11 H 0.11876 0.06211 0.45399 1.00000
  H12 H 0.11800 0.26932 0.23497 1.00000
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