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Tb2PmNd5Dy

Alexandria ALEX

Alex-ID: agm005166109 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2PmNd5Dy
Alex-ID
agm005166109
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
626.68
ų
Cell a
5.6919
Å
Cell b
10.6290
Å
Cell c
10.7510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmNd5Dy
Tb
4.00 · 22.2%
Pm
2.00 · 11.1%
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1445
eV/atom
Corrected total energy
-82.3601
eV
Raw total energy
-82.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
28.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

TbNd3Dy4 Tb5Nd3 TbPmNd Nd

Computed at

2023-01-16 13:19:36.028673

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: agm005166109).

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 agm005166109
data_agm005166109
_cell_length_a     5.69190
_cell_length_b     10.62903
_cell_length_c     10.75103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.53056
_cell_volume       626.68159
_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 0.88355 0.76711 0.81709 1.00000
  Tb2 Tb 0.11118 0.22236 0.73682 1.00000
  Tb3 Tb 0.11645 0.23289 0.31709 1.00000
  Tb4 Tb 0.88882 0.77764 0.23682 1.00000
  Pm1 Pm 0.79923 0.59845 0.50938 1.00000
  Pm2 Pm 0.20077 0.40155 0.00938 1.00000
  Nd1 Nd 0.39038 0.78076 0.02475 1.00000
  Nd2 Nd 0.71929 0.43858 0.80971 1.00000
  Nd3 Nd 0.47997 0.95994 0.74277 1.00000
  Nd4 Nd 0.29659 0.59319 0.70386 1.00000
  Nd5 Nd 0.98377 0.96753 0.52129 1.00000
  Nd6 Nd 0.60962 0.21924 0.52475 1.00000
  Nd7 Nd 0.28071 0.56142 0.30971 1.00000
  Nd8 Nd 0.52003 0.04006 0.24277 1.00000
  Nd9 Nd 0.70341 0.40681 0.20386 1.00000
  Nd10 Nd 0.01623 0.03247 0.02129 1.00000
  Dy1 Dy 0.59013 0.18026 0.95831 1.00000
  Dy2 Dy 0.40987 0.81974 0.45831 1.00000
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