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NdErGeH2

Alexandria ALEX

Alex-ID: agm007290533 · Space group: Cmcm (#63)

Basic Information

Formula
NdErGeH2
Alex-ID
agm007290533
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.18
ų
Cell a
6.2777
Å
Cell b
6.2777
Å
Cell c
7.0170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErGeH2
Nd
2.00 · 20.0%
Er
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.7786
eV/atom
Corrected total energy
-48.6504
eV
Raw total energy
-48.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
0.9270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

ErH2 NdGe

Computed at

2024-05-29 04:29:07.817001

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: agm007290533).

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 agm007290533
data_agm007290533
_cell_length_a     6.27770
_cell_length_b     6.27770
_cell_length_c     7.01696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.75461
_cell_volume       171.18378
_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 0.27616 0.72384 0.25000 1.00000
  Nd2 Nd 0.72384 0.27616 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.57416 0.42584 0.25000 1.00000
  Ge2 Ge 0.42584 0.57416 0.75000 1.00000
  H1 H 0.81718 0.18282 0.06913 1.00000
  H2 H 0.18282 0.81718 0.93087 1.00000
  H3 H 0.81718 0.18282 0.43087 1.00000
  H4 H 0.18282 0.81718 0.56913 1.00000
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