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Tb4PrDyTm2

Alexandria ALEX

Alex-ID: agm004867573 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tb4PrDyTm2
Alex-ID
agm004867573
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
529.31
ų
Cell a
9.4870
Å
Cell b
9.4870
Å
Cell c
11.7743
Å
α angle
128.36
°
β angle
128.36
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrDyTm2
Tb
8.00 · 50.0%
Pr
2.00 · 12.5%
Dy
2.00 · 12.5%
Tm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4379
eV/atom
Formation energy
0.4314
eV/atom
Corrected total energy
-66.8180
eV
Raw total energy
-66.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
35.5344
Total magnetisation
5.0882
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb5Dy TbTm5 Tb2Pr3Dy DyTm5

Computed at

2023-01-28 17:44:10.947073

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: agm004867573).

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 agm004867573
data_agm004867573
_cell_length_a     9.48704
_cell_length_b     9.48704
_cell_length_c     11.77428
_cell_angle_alpha  128.35531
_cell_angle_beta   128.35534
_cell_angle_gamma  88.48922
_cell_volume       529.31246
_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 0.25433 0.75055 0.00271 1.00000
  Tb2 Tb 0.74944 0.24568 0.49729 1.00000
  Tb3 Tb 0.25055 0.75431 0.50271 1.00000
  Tb4 Tb 0.74569 0.24945 0.99729 1.00000
  Tb5 Tb 0.74690 0.75328 0.00151 1.00000
  Tb6 Tb 0.74672 0.75310 0.49849 1.00000
  Tb7 Tb 0.25328 0.24691 0.50151 1.00000
  Tb8 Tb 0.25310 0.24672 0.99849 1.00000
  Pr1 Pr 0.00000 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.99999 0.00000 1.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 1.00000 1.00000
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