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NdMn2InH8

Alexandria ALEX

Alex-ID: agm007192532 · Space group: R-3m (#166)

Basic Information

Formula
NdMn2InH8
Alex-ID
agm007192532
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.79
ų
Cell a
6.2503
Å
Cell b
6.2503
Å
Cell c
6.2503
Å
α angle
44.19
°
β angle
44.19
°
γ angle
44.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2InH8
Nd
1.00 · 8.3%
Mn
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.1203
eV/atom
Corrected total energy
-53.2429
eV
Raw total energy
-53.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
3.4471
Total magnetisation
1.8104
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

MnH2 NdMnH5 In InH2

Computed at

2024-01-28 15:26:22.362697

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: agm007192532).

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 agm007192532
data_agm007192532
_cell_length_a     6.25031
_cell_length_b     6.25031
_cell_length_c     6.25031
_cell_angle_alpha  44.18901
_cell_angle_beta   44.18901
_cell_angle_gamma  44.18901
_cell_volume       107.79310
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.30471 0.30471 0.30471 1.00000
  Mn2 Mn 0.69529 0.69529 0.69529 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20612 0.20612 0.20612 1.00000
  H2 H 0.47712 0.88915 0.47973 1.00000
  H3 H 0.79388 0.79388 0.79388 1.00000
  H4 H 0.47973 0.47712 0.88915 1.00000
  H5 H 0.52027 0.52288 0.11085 1.00000
  H6 H 0.88915 0.47973 0.47712 1.00000
  H7 H 0.11085 0.52027 0.52288 1.00000
  H8 H 0.52288 0.11085 0.52027 1.00000
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