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Tb3Sm(ErP3)2

Alexandria ALEX

Alex-ID: agm031815729 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm(ErP3)2
Alex-ID
agm031815729
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.00
ų
Cell a
8.9912
Å
Cell b
8.9912
Å
Cell c
8.0449
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm(ErP3)2
Tb
3.00 · 25.0%
Sm
1.00 · 8.3%
Er
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.6007
eV/atom
Corrected total energy
-79.4142
eV
Raw total energy
-79.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
1.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3ErP4 TbEr3P4 SmP

Computed at

2025-02-28 15:34:46

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: agm031815729).

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 agm031815729
data_agm031815729
_cell_length_a     8.99122
_cell_length_b     8.99122
_cell_length_c     8.04490
_cell_angle_alpha  77.06966
_cell_angle_beta   102.93034
_cell_angle_gamma  154.14964
_cell_volume       275.99946
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.16643 0.83357 0.33245 1.00000
  Tb3 Tb 0.83357 0.16643 0.66755 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16745 0.83255 0.83426 1.00000
  Er2 Er 0.83255 0.16745 0.16574 1.00000
  P1 P 0.66810 0.33190 0.58653 1.00000
  P2 P 0.33252 0.66748 0.91896 1.00000
  P3 P 0.33190 0.66810 0.41347 1.00000
  P4 P 0.99881 0.00119 0.24592 1.00000
  P5 P 0.00119 0.99881 0.75408 1.00000
  P6 P 0.66748 0.33252 0.08104 1.00000
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