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Tb8PmSc2

Alexandria ALEX

Alex-ID: agm005991731 · Space group: Immm (#71)

Basic Information

Formula
Tb8PmSc2
Alex-ID
agm005991731
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.01
ų
Cell a
5.4097
Å
Cell b
8.1828
Å
Cell c
9.2081
Å
α angle
116.38
°
β angle
107.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8PmSc2
Tb
8.00 · 72.7%
Pm
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-53.0983
eV
Raw total energy
-53.0983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Tb Tb5Pm3 Sc

Computed at

2023-09-29 22:35:37

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: agm005991731).

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 agm005991731
data_agm005991731
_cell_length_a     5.40967
_cell_length_b     8.18282
_cell_length_c     9.20813
_cell_angle_alpha  116.38070
_cell_angle_beta   107.06852
_cell_angle_gamma  89.99992
_cell_volume       345.00707
_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 0.64277 0.84728 0.28553 1.00000
  Tb2 Tb 0.35724 0.56178 0.71448 1.00000
  Tb3 Tb 0.16395 0.16396 0.32791 1.00000
  Tb4 Tb 0.99999 0.30007 0.99998 1.00000
  Tb5 Tb 0.83605 0.83604 0.67209 1.00000
  Tb6 Tb 0.64276 0.43822 0.28552 1.00000
  Tb7 Tb 0.35723 0.15272 0.71447 1.00000
  Tb8 Tb 0.00001 0.69993 0.00002 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19970 0.69968 0.39944 1.00000
  Sc2 Sc 0.80030 0.30031 0.60056 1.00000
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