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Tb2Pm5PrDy

Alexandria ALEX

Alex-ID: agm005148223 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2Pm5PrDy
Alex-ID
agm005148223
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
621.99
ų
Cell a
5.6803
Å
Cell b
10.5613
Å
Cell c
10.7647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5PrDy
Tb
4.00 · 22.2%
Pm
10.00 · 55.6%
Pr
2.00 · 11.1%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
0.1449
eV/atom
Corrected total energy
-82.2034
eV
Raw total energy
-82.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
27.8010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2Pr Tb2Pm3Dy

Computed at

2023-01-19 13:54:34.121901

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: agm005148223).

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 agm005148223
data_agm005148223
_cell_length_a     5.68027
_cell_length_b     10.56126
_cell_length_c     10.76470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60002
_cell_volume       621.99404
_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 0.88332 0.76664 0.82012 1.00000
  Tb2 Tb 0.11010 0.22021 0.73617 1.00000
  Tb3 Tb 0.11668 0.23336 0.32012 1.00000
  Tb4 Tb 0.88990 0.77979 0.23617 1.00000
  Pm1 Pm 0.39348 0.78697 0.02560 1.00000
  Pm2 Pm 0.71825 0.43651 0.80737 1.00000
  Pm3 Pm 0.47882 0.95764 0.74147 1.00000
  Pm4 Pm 0.29743 0.59486 0.70390 1.00000
  Pm5 Pm 0.98307 0.96613 0.52391 1.00000
  Pm6 Pm 0.60652 0.21303 0.52560 1.00000
  Pm7 Pm 0.28175 0.56349 0.30737 1.00000
  Pm8 Pm 0.52118 0.04236 0.24147 1.00000
  Pm9 Pm 0.70257 0.40514 0.20390 1.00000
  Pm10 Pm 0.01693 0.03387 0.02391 1.00000
  Pr1 Pr 0.79715 0.59430 0.50880 1.00000
  Pr2 Pr 0.20285 0.40570 0.00880 1.00000
  Dy1 Dy 0.58854 0.17707 0.95663 1.00000
  Dy2 Dy 0.41146 0.82293 0.45663 1.00000
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