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TbPm(DyTm2)2

Alexandria ALEX

Alex-ID: agm004868024 · Space group: Imma (#74)

Basic Information

Formula
TbPm(DyTm2)2
Alex-ID
agm004868024
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
521.01
ų
Cell a
9.4412
Å
Cell b
9.4412
Å
Cell c
11.6769
Å
α angle
128.20
°
β angle
128.20
°
γ angle
88.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(DyTm2)2
Tb
2.00 · 12.5%
Pm
2.00 · 12.5%
Dy
4.00 · 25.0%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4550
eV/atom
Formation energy
0.4462
eV/atom
Corrected total energy
-65.8132
eV
Raw total energy
-65.8132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
34.0971
Total magnetisation
6.3334
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

TbDy5 Tb5Dy Tb2Pm3Dy DyTm5

Computed at

2022-07-19 11:21:25.898006

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: agm004868024).

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 agm004868024
data_agm004868024
_cell_length_a     9.44123
_cell_length_b     9.44122
_cell_length_c     11.67690
_cell_angle_alpha  128.19983
_cell_angle_beta   128.19992
_cell_angle_gamma  88.81265
_cell_volume       521.00874
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.25144 0.75052 0.00077 1.00000
  Tm2 Tm 0.74948 0.24857 0.49923 1.00000
  Tm3 Tm 0.25052 0.75142 0.50077 1.00000
  Tm4 Tm 0.74858 0.24948 0.99924 1.00000
  Tm5 Tm 0.74900 0.75119 0.00057 1.00000
  Tm6 Tm 0.74881 0.75100 0.49943 1.00000
  Tm7 Tm 0.25119 0.24901 0.50057 1.00000
  Tm8 Tm 0.25099 0.24881 0.99943 1.00000
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