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Tb2Pm2Nd2Dy

Alexandria ALEX

Alex-ID: agm024308634 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Nd2Dy
Alex-ID
agm024308634
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.29
ų
Cell a
6.2525
Å
Cell b
6.2525
Å
Cell c
8.0985
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Nd2Dy
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-32.7961
eV
Raw total energy
-32.7961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TbPmNd Dy

Computed at

2025-04-18 15:54:31

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: agm024308634).

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 agm024308634
data_agm024308634
_cell_length_a     6.25254
_cell_length_b     6.25254
_cell_length_c     8.09845
_cell_angle_alpha  82.57636
_cell_angle_beta   97.42364
_cell_angle_gamma  131.62207
_cell_volume       234.28816
_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 0.42880 0.57120 0.78669 1.00000
  Tb2 Tb 0.57120 0.42880 0.21331 1.00000
  Pm1 Pm 0.85767 0.14233 0.07329 1.00000
  Pm2 Pm 0.14233 0.85767 0.92671 1.00000
  Nd1 Nd 0.28591 0.71409 0.35815 1.00000
  Nd2 Nd 0.71409 0.28591 0.64185 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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