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Y3Tm2ThP6

Alexandria ALEX

Alex-ID: agm033658291 · Space group: C2/m (#12)

Basic Information

Formula
Y3Tm2ThP6
Alex-ID
agm033658291
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.44
ų
Cell a
8.9809
Å
Cell b
8.9809
Å
Cell c
8.0353
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm2ThP6
Y
3.00 · 25.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.6149
eV/atom
Corrected total energy
-87.5923
eV
Raw total energy
-87.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y3ThP4 TmP

Computed at

2025-03-12 23:04:35

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: agm033658291).

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 agm033658291
data_agm033658291
_cell_length_a     8.98089
_cell_length_b     8.98089
_cell_length_c     8.03526
_cell_angle_alpha  76.98721
_cell_angle_beta   103.01279
_cell_angle_gamma  154.09881
_cell_volume       275.44121
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83256 0.16744 0.16986 1.00000
  Y3 Y 0.16744 0.83256 0.83014 1.00000
  Tm1 Tm 0.83103 0.16897 0.66275 1.00000
  Tm2 Tm 0.16897 0.83103 0.33725 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33197 0.66803 0.91330 1.00000
  P2 P 0.66741 0.33259 0.58043 1.00000
  P3 P 0.66803 0.33197 0.08670 1.00000
  P4 P 0.00151 0.99849 0.25540 1.00000
  P5 P 0.99849 0.00151 0.74460 1.00000
  P6 P 0.33259 0.66741 0.41957 1.00000
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