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Nd2Dy4Ge3H2

Alexandria ALEX

Alex-ID: agm004489142 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Dy4Ge3H2
Alex-ID
agm004489142
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.26
ų
Cell a
4.5823
Å
Cell b
4.5823
Å
Cell c
12.3055
Å
α angle
100.73
°
β angle
100.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Ge3H2
Nd
2.00 · 18.2%
Dy
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.6357
eV/atom
Corrected total energy
-55.2838
eV
Raw total energy
-55.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3632
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Nd4Ge3 Dy5Ge3 DyH2 Nd

Computed at

2022-06-17 21:18:42.936592

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: agm004489142).

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 agm004489142
data_agm004489142
_cell_length_a     4.58227
_cell_length_b     4.58227
_cell_length_c     12.30555
_cell_angle_alpha  100.73036
_cell_angle_beta   100.73036
_cell_angle_gamma  90.00000
_cell_volume       249.26449
_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 0.29915 0.29915 0.59831 1.00000
  Nd2 Nd 0.70085 0.70085 0.40169 1.00000
  Dy1 Dy 0.42051 0.92051 0.84102 1.00000
  Dy2 Dy 0.92051 0.42051 0.84102 1.00000
  Dy3 Dy 0.07949 0.57949 0.15898 1.00000
  Dy4 Dy 0.57949 0.07949 0.15898 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16901 0.16901 0.33802 1.00000
  Ge3 Ge 0.83099 0.83099 0.66198 1.00000
  H1 H 0.40369 0.40369 0.80738 1.00000
  H2 H 0.59631 0.59631 0.19262 1.00000
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