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Tb3(PmNd)4

Alexandria ALEX

Alex-ID: agm005698116 · Space group: Immm (#71)

Basic Information

Formula
Tb3(PmNd)4
Alex-ID
agm005698116
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.87
ų
Cell a
3.6618
Å
Cell b
9.5760
Å
Cell c
12.1140
Å
α angle
113.28
°
β angle
98.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmNd)4
Tb
3.00 · 27.3%
Pm
4.00 · 36.4%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
0.1270
eV/atom
Corrected total energy
-50.5917
eV
Raw total energy
-50.5917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm2Nd TbPmNd Nd

Computed at

2023-06-29 23:20:22.508620

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: agm005698116).

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 agm005698116
data_agm005698116
_cell_length_a     3.66178
_cell_length_b     9.57603
_cell_length_c     12.11397
_cell_angle_alpha  113.28148
_cell_angle_beta   98.69298
_cell_angle_gamma  90.00000
_cell_volume       384.87404
_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 0.89303 0.89303 0.78606 1.00000
  Tb2 Tb 0.10697 0.10697 0.21394 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.73893 0.23894 0.47788 1.00000
  Pm2 Pm 0.26107 0.76106 0.52212 1.00000
  Pm3 Pm 0.50000 0.81500 0.00000 1.00000
  Pm4 Pm 0.50000 0.18500 1.00000 1.00000
  Nd1 Nd 0.64354 0.46804 0.28707 1.00000
  Nd2 Nd 0.35646 0.18097 0.71293 1.00000
  Nd3 Nd 0.35646 0.53196 0.71293 1.00000
  Nd4 Nd 0.64354 0.81903 0.28707 1.00000
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