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GdGeW

Alexandria ALEX

Alex-ID: agm002278680 · Space group: Pnma (#62)

Basic Information

Formula
GdGeW
Alex-ID
agm002278680
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
243.88
ų
Cell a
3.9006
Å
Cell b
7.2848
Å
Cell c
8.5828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdGeW
Ge
4.00 · 33.3%
Gd
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
-0.3473
eV/atom
Corrected total energy
-130.7728
eV
Raw total energy
-130.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
8.3721
Total magnetisation
28.4504
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

GdGe W

Computed at

2019-01-04 17:53:38

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: agm002278680).

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 agm002278680
data_agm002278680
_cell_length_a     3.90057
_cell_length_b     7.28484
_cell_length_c     8.58283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.88118
_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
  Ge1 Ge 0.25000 0.75590 0.14628 1.00000
  Ge2 Ge 0.75000 0.24410 0.85372 1.00000
  Ge3 Ge 0.25000 0.25590 0.35372 1.00000
  Ge4 Ge 0.75000 0.74410 0.64628 1.00000
  Gd1 Gd 0.25000 0.54780 0.83827 1.00000
  Gd2 Gd 0.75000 0.45220 0.16173 1.00000
  Gd3 Gd 0.25000 0.04780 0.66173 1.00000
  Gd4 Gd 0.75000 0.95220 0.33827 1.00000
  W1 W 0.75000 0.88946 0.95673 1.00000
  W2 W 0.25000 0.11054 0.04327 1.00000
  W3 W 0.75000 0.38946 0.54327 1.00000
  W4 W 0.25000 0.61054 0.45673 1.00000
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