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Tb3(PmSm2)4

Alexandria ALEX

Alex-ID: agm005706887 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(PmSm2)4
Alex-ID
agm005706887
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
513.99
ų
Cell a
7.0378
Å
Cell b
7.0378
Å
Cell c
12.6527
Å
α angle
73.85
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmSm2)4
Tb
3.00 · 20.0%
Pm
4.00 · 26.7%
Sm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-68.7660
eV
Raw total energy
-68.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2246
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PmSm2 Tb4Pm3Sm Sm

Computed at

2023-06-29 18:37:23.477193

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: agm005706887).

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 agm005706887
data_agm005706887
_cell_length_a     7.03785
_cell_length_b     7.03785
_cell_length_c     12.65271
_cell_angle_alpha  73.85197
_cell_angle_beta   73.85198
_cell_angle_gamma  59.99997
_cell_volume       513.99318
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33625 0.33625 0.99124 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66375 0.66375 0.00876 1.00000
  Sm1 Sm 0.24563 0.24563 0.26312 1.00000
  Sm2 Sm 0.24740 0.74988 0.25285 1.00000
  Sm3 Sm 0.74988 0.74988 0.25285 1.00000
  Sm4 Sm 0.74988 0.24740 0.25285 1.00000
  Sm5 Sm 0.75437 0.75437 0.73688 1.00000
  Sm6 Sm 0.75260 0.25012 0.74715 1.00000
  Sm7 Sm 0.25012 0.25012 0.74715 1.00000
  Sm8 Sm 0.25012 0.75260 0.74715 1.00000
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