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Tb2PmNd4

Alexandria ALEX

Alex-ID: agm014116149 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2PmNd4
Alex-ID
agm014116149
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.89
ų
Cell a
20.4525
Å
Cell b
20.4525
Å
Cell c
20.4525
Å
α angle
10.37
°
β angle
10.37
°
γ angle
10.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmNd4
Tb
2.00 · 28.6%
Pm
1.00 · 14.3%
Nd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0297
eV/atom
Corrected total energy
-32.8967
eV
Raw total energy
-32.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2816
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Tb5Nd3 TbPmNd Nd

Computed at

2025-01-21 06:19:07

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: agm014116149).

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 agm014116149
data_agm014116149
_cell_length_a     20.45250
_cell_length_b     20.45250
_cell_length_c     20.45250
_cell_angle_alpha  10.37353
_cell_angle_beta   10.37353
_cell_angle_gamma  10.37353
_cell_volume       240.88601
_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 0.81052 0.81052 0.81052 1.00000
  Tb2 Tb 0.18948 0.18948 0.18948 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.61852 0.61852 0.61852 1.00000
  Nd2 Nd 0.90366 0.90366 0.90366 1.00000
  Nd3 Nd 0.38148 0.38148 0.38148 1.00000
  Nd4 Nd 0.09634 0.09634 0.09634 1.00000
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