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TbPm2Sm5

Alexandria ALEX

Alex-ID: agm003467752 · Space group: Pbam (#55)

Basic Information

Formula
TbPm2Sm5
Alex-ID
agm003467752
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
538.90
ų
Cell a
5.1139
Å
Cell b
7.2576
Å
Cell c
14.5201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2Sm5
Tb
2.00 · 12.5%
Pm
4.00 · 25.0%
Sm
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-75.2220
eV
Raw total energy
-75.2220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
23.5074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

PmSm2 Tb4Pm3Sm Sm

Computed at

2022-02-22 19:18:00.835204

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: agm003467752).

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 agm003467752
data_agm003467752
_cell_length_a     5.11386
_cell_length_b     7.25755
_cell_length_c     14.52015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.90279
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.24954 0.62457 1.00000
  Pm2 Pm 0.50000 0.75046 0.37543 1.00000
  Pm3 Pm 0.50000 0.25046 0.12457 1.00000
  Pm4 Pm 0.50000 0.74954 0.87543 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.49948 0.75056 1.00000
  Sm4 Sm 0.00000 0.50052 0.24944 1.00000
  Sm5 Sm 0.00000 0.00052 0.25056 1.00000
  Sm6 Sm 0.00000 0.99948 0.74944 1.00000
  Sm7 Sm 0.50000 0.24971 0.87531 1.00000
  Sm8 Sm 0.50000 0.75029 0.12469 1.00000
  Sm9 Sm 0.50000 0.25029 0.37531 1.00000
  Sm10 Sm 0.50000 0.74971 0.62469 1.00000
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