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TbPm2Nd4Th

Alexandria ALEX

Alex-ID: agm004866751 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPm2Nd4Th
Alex-ID
agm004866751
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.19
ų
Cell a
6.1137
Å
Cell b
6.0986
Å
Cell c
9.5228
Å
α angle
50.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2Nd4Th
Tb
1.00 · 12.5%
Pm
2.00 · 25.0%
Nd
4.00 · 50.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
0.1354
eV/atom
Corrected total energy
-39.5621
eV
Raw total energy
-39.5621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Pm2Nd TbPmNd Th Nd

Computed at

2023-01-27 10:16:46.666838

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: agm004866751).

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 agm004866751
data_agm004866751
_cell_length_a     6.11365
_cell_length_b     6.09857
_cell_length_c     9.52285
_cell_angle_alpha  50.30318
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99953
_cell_volume       273.19152
_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 0.49999 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.74505 0.75479 1.00000
  Nd2 Nd 1.00000 0.25495 0.24521 1.00000
  Nd3 Nd 0.50000 0.75426 0.24540 1.00000
  Nd4 Nd 0.50000 0.24574 0.75460 1.00000
  Th1 Th 0.50000 0.50000 1.00000 1.00000
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