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Tb5NdSm2Th

Alexandria ALEX

Alex-ID: agm005165609 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5NdSm2Th
Alex-ID
agm005165609
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
601.42
ų
Cell a
5.6731
Å
Cell b
10.4913
Å
Cell c
10.4956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NdSm2Th
Tb
10.00 · 55.6%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
0.1640
eV/atom
Corrected total energy
-86.6552
eV
Raw total energy
-86.6552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb4Nd3Sm Tb4NdSm3 Tb2Th

Computed at

2023-01-16 14:22:52.908402

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: agm005165609).

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 agm005165609
data_agm005165609
_cell_length_a     5.67313
_cell_length_b     10.49133
_cell_length_c     10.49557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.68643
_cell_volume       601.41692
_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 0.38775 0.77551 0.02486 1.00000
  Tb2 Tb 0.72417 0.44834 0.81721 1.00000
  Tb3 Tb 0.47831 0.95662 0.73762 1.00000
  Tb4 Tb 0.29730 0.59459 0.70860 1.00000
  Tb5 Tb 0.98359 0.96719 0.52314 1.00000
  Tb6 Tb 0.61225 0.22449 0.52486 1.00000
  Tb7 Tb 0.27583 0.55166 0.31721 1.00000
  Tb8 Tb 0.52169 0.04338 0.23762 1.00000
  Tb9 Tb 0.70270 0.40541 0.20860 1.00000
  Tb10 Tb 0.01641 0.03281 0.02314 1.00000
  Nd1 Nd 0.58820 0.17640 0.94819 1.00000
  Nd2 Nd 0.41180 0.82360 0.44819 1.00000
  Sm1 Sm 0.88596 0.77192 0.81996 1.00000
  Sm2 Sm 0.11535 0.23069 0.72998 1.00000
  Sm3 Sm 0.11404 0.22808 0.31996 1.00000
  Sm4 Sm 0.88465 0.76931 0.22998 1.00000
  Th1 Th 0.79976 0.59953 0.51440 1.00000
  Th2 Th 0.20024 0.40047 0.01440 1.00000
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