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NdMn2GeH8

Alexandria ALEX

Alex-ID: agm007453227 · Space group: P1 (#1)

Basic Information

Formula
NdMn2GeH8
Alex-ID
agm007453227
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.06
ų
Cell a
4.3883
Å
Cell b
4.3692
Å
Cell c
6.0961
Å
α angle
113.34
°
β angle
93.50
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn2GeH8
Nd
1.00 · 8.3%
Mn
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-56.1885
eV
Raw total energy
-56.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2964
eV
DOS at Fermi level
1.3136
Total magnetisation
0.8525
μB

Additional Information

Prototype ID

ABC2D8_1210_spg12

Decomposition

Mn3GeH NdMnH5 MnGe GeH8

Computed at

2024-02-08 00:43:04

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: agm007453227).

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 agm007453227
data_agm007453227
_cell_length_a     4.38833
_cell_length_b     4.36921
_cell_length_c     6.09614
_cell_angle_alpha  113.33515
_cell_angle_beta   93.49656
_cell_angle_gamma  110.17183
_cell_volume       98.05797
_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 0.42835 0.99502 0.50616 1.00000
  Mn1 Mn 0.26873 0.63270 0.88958 1.00000
  Mn2 Mn 0.74453 0.39654 0.12413 1.00000
  Ge1 Ge 0.86237 0.88090 0.00653 1.00000
  H1 H 0.90613 0.36351 0.34818 1.00000
  H2 H 0.40660 0.33078 0.92041 1.00000
  H3 H 0.44315 0.58476 0.65976 1.00000
  H4 H 0.40588 0.10132 0.14931 1.00000
  H5 H 0.05948 0.73774 0.73062 1.00000
  H6 H 0.13519 0.48545 0.10631 1.00000
  H7 H 0.02227 0.23485 0.68746 1.00000
  H8 H 0.81731 0.75641 0.37154 1.00000
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