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DyCuGeH

Alexandria ALEX

Alex-ID: agm007605370 · Space group: Pnma (#62)

Basic Information

Formula
DyCuGeH
Alex-ID
agm007605370
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
230.13
ų
Cell a
4.1443
Å
Cell b
7.1165
Å
Cell c
7.8031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCuGeH
Dy
4.00 · 25.0%
Cu
4.00 · 25.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.5611
eV/atom
Corrected total energy
-75.4601
eV
Raw total energy
-75.4601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
4.0050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_30_spg62

Decomposition

DyCuGeH

Computed at

2024-05-04 04:41:11.857858

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: agm007605370).

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 agm007605370
data_agm007605370
_cell_length_a     4.14430
_cell_length_b     7.11647
_cell_length_c     7.80308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.13445
_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
  Dy1 Dy 0.75000 0.50099 0.80436 1.00000
  Dy2 Dy 0.25000 0.49901 0.19564 1.00000
  Dy3 Dy 0.25000 0.99901 0.30436 1.00000
  Dy4 Dy 0.75000 0.00099 0.69564 1.00000
  Cu1 Cu 0.75000 0.29835 0.41550 1.00000
  Cu2 Cu 0.25000 0.70165 0.58450 1.00000
  Cu3 Cu 0.25000 0.20165 0.91550 1.00000
  Cu4 Cu 0.75000 0.79835 0.08450 1.00000
  Ge1 Ge 0.75000 0.18461 0.08342 1.00000
  Ge2 Ge 0.25000 0.81539 0.91658 1.00000
  Ge3 Ge 0.25000 0.31539 0.58342 1.00000
  Ge4 Ge 0.75000 0.68461 0.41658 1.00000
  H1 H 0.25000 0.95941 0.57912 1.00000
  H2 H 0.75000 0.04059 0.42088 1.00000
  H3 H 0.75000 0.54059 0.07912 1.00000
  H4 H 0.25000 0.45941 0.92088 1.00000
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