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Tb2Pr2Sm2Mg

Alexandria ALEX

Alex-ID: agm017679407 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pr2Sm2Mg
Alex-ID
agm017679407
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.80
ų
Cell a
17.0620
Å
Cell b
17.0620
Å
Cell c
17.0620
Å
α angle
167.63
°
β angle
167.63
°
γ angle
17.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Sm2Mg
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-29.9384
eV
Raw total energy
-29.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.3646
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb4PrSm3 PrSm4 Tb4Pr3Sm Pr2SmMg3

Computed at

2025-05-06 07:28:54

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: agm017679407).

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 agm017679407
data_agm017679407
_cell_length_a     17.06200
_cell_length_b     17.06200
_cell_length_c     17.06200
_cell_angle_alpha  167.63345
_cell_angle_beta   167.63345
_cell_angle_gamma  17.52323
_cell_volume       227.80195
_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 0.06113 0.06113 0.00000 1.00000
  Tb2 Tb 0.93887 0.93887 0.00000 1.00000
  Pr1 Pr 0.36485 0.36485 0.00000 1.00000
  Pr2 Pr 0.63515 0.63515 0.00000 1.00000
  Sm1 Sm 0.21263 0.21263 0.00000 1.00000
  Sm2 Sm 0.78737 0.78737 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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