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NdCr2GeH8

Alexandria ALEX

Alex-ID: agm007453222 · Space group: C2/m (#12)

Basic Information

Formula
NdCr2GeH8
Alex-ID
agm007453222
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.79
ų
Cell a
4.4430
Å
Cell b
4.4430
Å
Cell c
6.4781
Å
α angle
70.65
°
β angle
70.65
°
γ angle
55.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr2GeH8
Nd
1.00 · 8.3%
Cr
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-56.1560
eV
Raw total energy
-56.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
3.4003
Total magnetisation
2.8481
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CrH NdH3 Cr3Ge GeH8

Computed at

2024-02-10 17:24:35

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: agm007453222).

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 agm007453222
data_agm007453222
_cell_length_a     4.44297
_cell_length_b     4.44297
_cell_length_c     6.47813
_cell_angle_alpha  70.64601
_cell_angle_beta   70.64601
_cell_angle_gamma  55.56341
_cell_volume       97.78902
_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
  Cr1 Cr 0.29395 0.29395 0.11892 1.00000
  Cr2 Cr 0.70605 0.70605 0.88108 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91575 0.91575 0.68005 1.00000
  H2 H 0.68842 0.68842 0.13986 1.00000
  H3 H 0.08425 0.08425 0.31995 1.00000
  H4 H 0.31158 0.31158 0.86014 1.00000
  H5 H 0.56155 0.07328 0.31344 1.00000
  H6 H 0.43845 0.92672 0.68656 1.00000
  H7 H 0.07328 0.56155 0.31344 1.00000
  H8 H 0.92672 0.43845 0.68656 1.00000
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