Navigation

HEAS Data Platform · Materials Science Database

Nd2GdDyBi4

Alexandria ALEX

Alex-ID: agm098557775 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd2GdDyBi4
Alex-ID
agm098557775
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.77
ų
Cell a
7.8923
Å
Cell b
7.8923
Å
Cell c
4.5603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GdDyBi4
Nd
2.00 · 25.0%
Gd
1.00 · 12.5%
Dy
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.9073
eV/atom
Corrected total energy
-51.0118
eV
Raw total energy
-51.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
2.5740
Total magnetisation
7.0232
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Nd3GdBi4 GdDy3Bi4

Computed at

2025-07-01 06:12:28

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: agm098557775).

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 agm098557775
data_agm098557775
_cell_length_a     7.89229
_cell_length_b     7.89229
_cell_length_c     4.56025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49165
_cell_volume       267.77103
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74935 0.25065 0.00000 1.00000
  Bi2 Bi 0.25065 0.74935 0.00000 1.00000
  Bi3 Bi 0.25148 0.25148 0.50000 1.00000
  Bi4 Bi 0.74852 0.74852 0.50000 1.00000
Get direct link