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HEAS Data Platform · Materials Science Database

Tb2PmDy7

Alexandria ALEX

Alex-ID: agm003510367 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2PmDy7
Alex-ID
agm003510367
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.23
ų
Cell a
5.5541
Å
Cell b
9.2287
Å
Cell c
9.2288
Å
α angle
123.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmDy7
Tb
2.00 · 20.0%
Pm
1.00 · 10.0%
Dy
7.00 · 70.0%

Energy & Stability

Energy above hull
0.7041
eV/atom
Formation energy
0.6977
eV/atom
Corrected total energy
-39.2642
eV
Raw total energy
-39.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
14.8134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Tb2Pm3Dy TbDy5

Computed at

2022-03-13 06:50:55.026791

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: agm003510367).

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 agm003510367
data_agm003510367
_cell_length_a     5.55413
_cell_length_b     9.22873
_cell_length_c     9.22876
_cell_angle_alpha  123.77066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.22658
_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 0.70334 0.29666 1.00000
  Tb2 Tb 0.50000 0.29666 0.70334 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.78699 0.21301 1.00000
  Dy2 Dy 0.00000 0.21301 0.78699 1.00000
  Dy3 Dy 0.50000 0.06328 0.29047 1.00000
  Dy4 Dy 0.50000 0.93672 0.70953 1.00000
  Dy5 Dy 0.50000 0.29047 0.06329 1.00000
  Dy6 Dy 0.50000 0.70953 0.93671 1.00000
  Dy7 Dy 0.50000 0.50000 0.50000 1.00000
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