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Tb2Sm(DyP2)3

Alexandria ALEX

Alex-ID: agm033784837 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(DyP2)3
Alex-ID
agm033784837
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.80
ų
Cell a
9.0104
Å
Cell b
9.0104
Å
Cell c
8.0624
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(DyP2)3
Tb
2.00 · 16.7%
Sm
1.00 · 8.3%
Dy
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.6043
eV/atom
Corrected total energy
-79.5097
eV
Raw total energy
-79.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.3477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Tb3DyP4 TbDy3P4 SmP

Computed at

2025-01-24 22:51:54

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: agm033784837).

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 agm033784837
data_agm033784837
_cell_length_a     9.01038
_cell_length_b     9.01038
_cell_length_c     8.06245
_cell_angle_alpha  77.08180
_cell_angle_beta   102.91820
_cell_angle_gamma  154.14916
_cell_volume       277.80058
_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 0.83292 0.16708 0.66613 1.00000
  Tb2 Tb 0.16708 0.83292 0.33387 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83347 0.16653 0.16720 1.00000
  Dy3 Dy 0.16653 0.83347 0.83280 1.00000
  P1 P 0.33174 0.66826 0.91672 1.00000
  P2 P 0.66640 0.33360 0.58390 1.00000
  P3 P 0.66826 0.33174 0.08328 1.00000
  P4 P 0.99990 0.00010 0.25422 1.00000
  P5 P 0.00010 0.99990 0.74578 1.00000
  P6 P 0.33360 0.66640 0.41610 1.00000
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