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Tm4P2Se

Alexandria ALEX

Alex-ID: agm005914616 · Space group: R-3m (#166)

Basic Information

Formula
Tm4P2Se
Alex-ID
agm005914616
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.15
ų
Cell a
3.9038
Å
Cell b
3.9038
Å
Cell c
13.0127
Å
α angle
81.37
°
β angle
81.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4P2Se
Tm
4.00 · 57.1%
P
2.00 · 28.6%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-1.4051
eV/atom
Corrected total energy
-42.0321
eV
Raw total energy
-42.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.1922
Total magnetisation
0.6258
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Tm3P2Se Tm

Computed at

2023-10-14 13:52:42

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: agm005914616).

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 agm005914616
data_agm005914616
_cell_length_a     3.90385
_cell_length_b     3.90385
_cell_length_c     13.01270
_cell_angle_alpha  81.37301
_cell_angle_beta   81.37301
_cell_angle_gamma  60.00000
_cell_volume       169.14889
_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
  Tm1 Tm 0.12785 0.12785 0.61644 1.00000
  Tm2 Tm 0.28588 0.28588 0.14235 1.00000
  Tm3 Tm 0.71412 0.71412 0.85765 1.00000
  Tm4 Tm 0.87215 0.87215 0.38356 1.00000
  P1 P 0.42029 0.42029 0.73912 1.00000
  P2 P 0.57971 0.57971 0.26088 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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