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TbPm(Dy2Tm)2

Alexandria ALEX

Alex-ID: agm004868028 · Space group: Imma (#74)

Basic Information

Formula
TbPm(Dy2Tm)2
Alex-ID
agm004868028
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
525.22
ų
Cell a
9.4673
Å
Cell b
9.4673
Å
Cell c
11.7311
Å
α angle
128.29
°
β angle
128.29
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(Dy2Tm)2
Tb
2.00 · 12.5%
Pm
2.00 · 12.5%
Dy
8.00 · 50.0%
Tm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4476
eV/atom
Formation energy
0.4403
eV/atom
Corrected total energy
-66.4365
eV
Raw total energy
-66.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
33.8089
Total magnetisation
6.6285
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

TbDy5 Pm3Dy5 Tb2Pm3Dy DyTm5

Computed at

2023-02-08 00:29:06.049808

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: agm004868028).

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 agm004868028
data_agm004868028
_cell_length_a     9.46731
_cell_length_b     9.46731
_cell_length_c     11.73114
_cell_angle_alpha  128.28734
_cell_angle_beta   128.28738
_cell_angle_gamma  88.66585
_cell_volume       525.21771
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.99999 0.00000 1.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00001 1.00000
  Pm2 Pm 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.25425 0.74957 0.00189 1.00000
  Dy2 Dy 0.75043 0.24576 0.49811 1.00000
  Dy3 Dy 0.24957 0.75423 0.50189 1.00000
  Dy4 Dy 0.74577 0.25043 0.99811 1.00000
  Dy5 Dy 0.74512 0.75111 0.00015 1.00000
  Dy6 Dy 0.74888 0.75488 0.49985 1.00000
  Dy7 Dy 0.25111 0.24513 0.50015 1.00000
  Dy8 Dy 0.25488 0.24889 0.99985 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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