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TbPr2(SmTm)2

Alexandria ALEX

Alex-ID: agm017164014 · Space group: I4/mmm (#139)

Basic Information

Formula
TbPr2(SmTm)2
Alex-ID
agm017164014
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.72
ų
Cell a
3.6038
Å
Cell b
3.6038
Å
Cell c
18.0244
Å
α angle
84.23
°
β angle
95.77
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2(SmTm)2
Tb
1.00 · 14.3%
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-32.3978
eV
Raw total energy
-32.3978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9162
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb4Pr3Sm PrSm4 TbTm5 Pr

Computed at

2025-05-26 17:47:32

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: agm017164014).

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 agm017164014
data_agm017164014
_cell_length_a     3.60381
_cell_length_b     3.60381
_cell_length_c     18.02440
_cell_angle_alpha  84.23394
_cell_angle_beta   95.76606
_cell_angle_gamma  90.00684
_cell_volume       231.71584
_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 0.00000 1.00000
  Pr1 Pr 0.78801 0.21199 0.57633 1.00000
  Pr2 Pr 0.21199 0.78801 0.42367 1.00000
  Sm1 Sm 0.63858 0.36142 0.27669 1.00000
  Sm2 Sm 0.36142 0.63858 0.72331 1.00000
  Tm1 Tm 0.93152 0.06848 0.86350 1.00000
  Tm2 Tm 0.06848 0.93152 0.13650 1.00000
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