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Tb3(PmSm2)2

Alexandria ALEX

Alex-ID: agm005590455 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(PmSm2)2
Alex-ID
agm005590455
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.46
ų
Cell a
6.2489
Å
Cell b
6.2547
Å
Cell c
13.0083
Å
α angle
118.69
°
β angle
103.97
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmSm2)2
Tb
3.00 · 33.3%
Pm
2.00 · 22.2%
Sm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-42.1458
eV
Raw total energy
-42.1457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Tb4Pm3Sm Sm Tb2Sm

Computed at

2023-06-30 21:01:00.582782

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: agm005590455).

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 agm005590455
data_agm005590455
_cell_length_a     6.24892
_cell_length_b     6.25474
_cell_length_c     13.00830
_cell_angle_alpha  118.68508
_cell_angle_beta   103.96551
_cell_angle_gamma  119.92585
_cell_volume       299.45796
_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 0.55641 0.11252 0.66702 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.44359 0.88748 0.33298 1.00000
  Pm1 Pm 0.77748 0.55476 0.33287 1.00000
  Pm2 Pm 0.22252 0.44524 0.66713 1.00000
  Sm1 Sm 0.66761 0.33415 0.00024 1.00000
  Sm2 Sm 0.33239 0.66585 0.99976 1.00000
  Sm3 Sm 0.88816 0.77674 0.66657 1.00000
  Sm4 Sm 0.11184 0.22326 0.33343 1.00000
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