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TbNdAu

Alexandria ALEX

Alex-ID: agm005677479 · Space group: P2_1/m (#11)

Basic Information

Formula
TbNdAu
Alex-ID
agm005677479
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
509.47
ų
Cell a
4.9879
Å
Cell b
7.4232
Å
Cell c
13.7740
Å
α angle
87.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdAu
Tb
6.00 · 33.3%
Nd
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-86.3729
eV
Raw total energy
-86.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

TbNdAu

Computed at

2023-06-17 22:47:20.360563

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: agm005677479).

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 agm005677479
data_agm005677479
_cell_length_a     4.98795
_cell_length_b     7.42316
_cell_length_c     13.77399
_cell_angle_alpha  87.37797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.46635
_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
  Tb1 Tb 0.25000 0.95759 0.08727 1.00000
  Tb2 Tb 0.25000 0.85983 0.45396 1.00000
  Tb3 Tb 0.75000 0.66235 0.78056 1.00000
  Tb4 Tb 0.75000 0.14017 0.54604 1.00000
  Tb5 Tb 0.25000 0.33765 0.21944 1.00000
  Tb6 Tb 0.75000 0.04241 0.91273 1.00000
  Nd1 Nd 0.75000 0.51721 0.37603 1.00000
  Nd2 Nd 0.25000 0.00388 0.71500 1.00000
  Nd3 Nd 0.75000 0.99612 0.28500 1.00000
  Nd4 Nd 0.75000 0.61246 0.08025 1.00000
  Nd5 Nd 0.25000 0.48279 0.62397 1.00000
  Nd6 Nd 0.25000 0.38754 0.91975 1.00000
  Au1 Au 0.25000 0.78672 0.90234 1.00000
  Au2 Au 0.75000 0.28190 0.74274 1.00000
  Au3 Au 0.75000 0.74532 0.56391 1.00000
  Au4 Au 0.75000 0.21328 0.09766 1.00000
  Au5 Au 0.25000 0.25468 0.43609 1.00000
  Au6 Au 0.25000 0.71810 0.25726 1.00000
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