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Tb2Pm2Nd2Sm

Alexandria ALEX

Alex-ID: agm004554516 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Nd2Sm
Alex-ID
agm004554516
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.94
ų
Cell a
5.1331
Å
Cell b
6.2814
Å
Cell c
8.1322
Å
α angle
97.37
°
β angle
90.00
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Nd2Sm
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-32.9231
eV
Raw total energy
-32.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

Sm TbPmNd

Computed at

2022-06-22 08:11:56.342390

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: agm004554516).

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 agm004554516
data_agm004554516
_cell_length_a     5.13306
_cell_length_b     6.28136
_cell_length_c     8.13220
_cell_angle_alpha  97.36569
_cell_angle_beta   90.00000
_cell_angle_gamma  114.11656
_cell_volume       236.94433
_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 0.57150 0.14301 0.71280 1.00000
  Tb2 Tb 0.42850 0.85699 0.28720 1.00000
  Pm1 Pm 0.14222 0.28445 0.42834 1.00000
  Pm2 Pm 0.85778 0.71555 0.57166 1.00000
  Nd1 Nd 0.71404 0.42807 0.14307 1.00000
  Nd2 Nd 0.28596 0.57193 0.85693 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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