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TbCeNd2Ho

Alexandria ALEX

Alex-ID: agm004997828 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TbCeNd2Ho
Alex-ID
agm004997828
Elements
4
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
336.12
ų
Cell a
8.1358
Å
Cell b
6.7458
Å
Cell c
6.1244
Å
α angle
89.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeNd2Ho
Tb
2.00 · 20.0%
Ce
2.00 · 20.0%
Nd
4.00 · 40.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
0.2820
eV/atom
Corrected total energy
-46.5591
eV
Raw total energy
-46.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.0498
Total magnetisation
0.9521
μB

Additional Information

Prototype ID

ABCD2_1704_spg51

Decomposition

Tb2Nd3Ho Nd Ce NdHo2

Computed at

2022-07-04 03:21:53.004832

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: agm004997828).

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 agm004997828
data_agm004997828
_cell_length_a     8.13577
_cell_length_b     6.74577
_cell_length_c     6.12439
_cell_angle_alpha  89.73622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.11519
_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 0.64497 0.00000 0.25000 1.00000
  Tb2 Tb 0.35503 0.00000 0.75000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.68908 0.73492 0.75177 1.00000
  Nd2 Nd 0.68908 0.26508 0.74823 1.00000
  Nd3 Nd 0.31091 0.73492 0.25177 1.00000
  Nd4 Nd 0.31091 0.26508 0.24823 1.00000
  Ho1 Ho 0.12630 0.50000 0.75000 1.00000
  Ho2 Ho 0.87370 0.50000 0.25000 1.00000
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