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Tb4Nd2ErTh

Alexandria ALEX

Alex-ID: agm004866705 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Nd2ErTh
Alex-ID
agm004866705
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.70
ų
Cell a
5.9491
Å
Cell b
5.9559
Å
Cell c
9.4875
Å
α angle
51.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2ErTh
Tb
4.00 · 50.0%
Nd
2.00 · 25.0%
Er
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-39.0034
eV
Raw total energy
-39.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1368
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Tb5Er Tb5Nd3 TbErTh2 Er2Th

Computed at

2023-01-27 10:04:05.130597

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: agm004866705).

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 agm004866705
data_agm004866705
_cell_length_a     5.94914
_cell_length_b     5.95586
_cell_length_c     9.48753
_cell_angle_alpha  51.12221
_cell_angle_beta   89.99934
_cell_angle_gamma  89.99924
_cell_volume       261.69959
_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 0.00000 0.75021 0.74995 1.00000
  Tb2 Tb 1.00000 0.24980 0.25005 1.00000
  Tb3 Tb 0.50000 0.75068 0.24939 1.00000
  Tb4 Tb 0.50000 0.24932 0.75061 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
  Th1 Th 0.50000 0.50000 1.00000 1.00000
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