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Gd2Lu9Th

Alexandria ALEX

Alex-ID: agm102034487 · Space group: P6/mmm (#191)

Basic Information

Formula
Gd2Lu9Th
Alex-ID
agm102034487
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
362.22
ų
Cell a
11.0137
Å
Cell b
11.0137
Å
Cell c
3.4479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Lu9Th
Gd
2.00 · 16.7%
Lu
9.00 · 75.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
0.0586
eV/atom
Corrected total energy
-75.5707
eV
Raw total energy
-75.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.5453
Total magnetisation
15.4702
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

GdLu Lu Th

Computed at

2025-05-19 17:54:14

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: agm102034487).

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 agm102034487
data_agm102034487
_cell_length_a     11.01372
_cell_length_b     11.01372
_cell_length_c     3.44786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99581
_cell_volume       362.21572
_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
  Gd1 Gd 0.33337 0.66663 0.00000 1.00000
  Gd2 Gd 0.66663 0.33337 0.00000 1.00000
  Lu1 Lu 0.17571 0.82429 0.50000 1.00000
  Lu2 Lu 0.00000 0.50000 0.00000 1.00000
  Lu3 Lu 0.50000 0.50000 0.00000 1.00000
  Lu4 Lu 0.17567 0.35140 0.50000 1.00000
  Lu5 Lu 0.82429 0.17571 0.50000 1.00000
  Lu6 Lu 0.35140 0.17567 0.50000 1.00000
  Lu7 Lu 0.82433 0.64860 0.50000 1.00000
  Lu8 Lu 0.50000 0.00000 0.00000 1.00000
  Lu9 Lu 0.64860 0.82433 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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