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Tm4P3Se

Alexandria ALEX

Alex-ID: agm006014475 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4P3Se
Alex-ID
agm006014475
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.11
ų
Cell a
5.6047
Å
Cell b
5.6047
Å
Cell c
6.8657
Å
α angle
114.09
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4P3Se
P
3.00 · 37.5%
Tm
4.00 · 50.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.6843
eV/atom
Corrected total energy
-51.0810
eV
Raw total energy
-51.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Tm4P3Se

Computed at

2023-10-20 02:25:22

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: agm006014475).

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 agm006014475
data_agm006014475
_cell_length_a     5.60473
_cell_length_b     5.60473
_cell_length_c     6.86566
_cell_angle_alpha  114.08979
_cell_angle_beta   114.08980
_cell_angle_gamma  90.00149
_cell_volume       176.11092
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  P3 P 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 1.00000 0.50000 1.00000 1.00000
  Tm2 Tm 0.50000 1.00000 1.00000 1.00000
  Tm3 Tm 0.25764 0.25764 0.51528 1.00000
  Tm4 Tm 0.74236 0.74236 0.48472 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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