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Ac2Tb5PrSm

Alexandria ALEX

Alex-ID: agm005166186 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2Tb5PrSm
Alex-ID
agm005166186
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
648.67
ų
Cell a
5.8280
Å
Cell b
10.5097
Å
Cell c
11.0227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb5PrSm
Ac
4.00 · 22.2%
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Sm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.1543
eV/atom
Corrected total energy
-78.9948
eV
Raw total energy
-78.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
26.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb4PrSm3 Tb2Sm Tb5Pr Ac

Computed at

2023-01-19 13:54:30.497960

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: agm005166186).

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 agm005166186
data_agm005166186
_cell_length_a     5.82796
_cell_length_b     10.50974
_cell_length_c     11.02268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.09703
_cell_volume       648.67332
_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
  Ac1 Ac 0.88200 0.76400 0.82336 1.00000
  Ac2 Ac 0.11150 0.22301 0.73084 1.00000
  Ac3 Ac 0.11800 0.23600 0.32336 1.00000
  Ac4 Ac 0.88850 0.77699 0.23084 1.00000
  Tb1 Tb 0.39614 0.79227 0.02376 1.00000
  Tb2 Tb 0.71385 0.42770 0.80316 1.00000
  Tb3 Tb 0.47870 0.95741 0.73913 1.00000
  Tb4 Tb 0.29707 0.59413 0.70489 1.00000
  Tb5 Tb 0.97967 0.95933 0.52931 1.00000
  Tb6 Tb 0.60386 0.20773 0.52376 1.00000
  Tb7 Tb 0.28615 0.57230 0.30316 1.00000
  Tb8 Tb 0.52130 0.04259 0.23913 1.00000
  Tb9 Tb 0.70293 0.40587 0.20489 1.00000
  Tb10 Tb 0.02033 0.04067 0.02931 1.00000
  Pr1 Pr 0.58371 0.16743 0.96139 1.00000
  Pr2 Pr 0.41629 0.83257 0.46139 1.00000
  Sm1 Sm 0.79122 0.58244 0.50812 1.00000
  Sm2 Sm 0.20878 0.41756 0.00812 1.00000
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