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Tb(PmNd4)2

Alexandria ALEX

Alex-ID: agm003517697 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PmNd4)2
Alex-ID
agm003517697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.65
ų
Cell a
6.0399
Å
Cell b
9.2236
Å
Cell c
9.5344
Å
α angle
61.07
°
β angle
74.51
°
γ angle
56.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmNd4)2
Tb
1.00 · 9.1%
Pm
2.00 · 18.2%
Nd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-50.7602
eV
Raw total energy
-50.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Pm2Nd TbPmNd Nd

Computed at

2022-03-16 01:10:37.078523

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: agm003517697).

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 agm003517697
data_agm003517697
_cell_length_a     6.03988
_cell_length_b     9.22360
_cell_length_c     9.53439
_cell_angle_alpha  61.07256
_cell_angle_beta   74.51434
_cell_angle_gamma  56.49653
_cell_volume       387.64525
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 1.00000 0.30850 0.38300 1.00000
  Pm2 Pm 0.00000 0.69150 0.61700 1.00000
  Nd1 Nd 0.82141 0.09868 0.23360 1.00000
  Nd2 Nd 0.82141 0.33228 0.76640 1.00000
  Nd3 Nd 0.29626 0.42173 1.00000 1.00000
  Nd4 Nd 0.50000 0.79472 0.41056 1.00000
  Nd5 Nd 0.50000 0.20528 0.58944 1.00000
  Nd6 Nd 0.70374 0.57827 0.00000 1.00000
  Nd7 Nd 0.17859 0.66772 0.23360 1.00000
  Nd8 Nd 0.17859 0.90132 0.76640 1.00000
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