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NdMnH5

Alexandria ALEX

Alex-ID: agm005806922 · Space group: Immm (#71)

Basic Information

Formula
NdMnH5
Alex-ID
agm005806922
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.41
ų
Cell a
4.5597
Å
Cell b
4.5597
Å
Cell c
7.4900
Å
α angle
65.79
°
β angle
65.79
°
γ angle
65.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnH5
Nd
2.00 · 14.3%
Mn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.3334
eV/atom
Corrected total energy
-64.9482
eV
Raw total energy
-64.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
5.8174
Total magnetisation
4.0149
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

NdMnH5

Computed at

2023-07-10 00:50:41.134301

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: agm005806922).

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 agm005806922
data_agm005806922
_cell_length_a     4.55967
_cell_length_b     4.55967
_cell_length_c     7.48996
_cell_angle_alpha  65.78934
_cell_angle_beta   65.78934
_cell_angle_gamma  65.10819
_cell_volume       123.40869
_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 0.49991 0.50009 0.75000 1.00000
  Nd2 Nd 0.50009 0.49991 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.41397 0.91419 0.91788 1.00000
  H2 H 0.41414 0.91281 0.41844 1.00000
  H3 H 0.91419 0.41397 0.41788 1.00000
  H4 H 0.99990 0.00010 0.75000 1.00000
  H5 H 0.08719 0.58586 0.08156 1.00000
  H6 H 0.91281 0.41414 0.91844 1.00000
  H7 H 0.00010 0.99990 0.25000 1.00000
  H8 H 0.08581 0.58603 0.58212 1.00000
  H9 H 0.58586 0.08719 0.58156 1.00000
  H10 H 0.58603 0.08581 0.08212 1.00000
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