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Tm2P2Pt5

Alexandria ALEX

Alex-ID: agm009790794 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm2P2Pt5
Alex-ID
agm009790794
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.55
ų
Cell a
4.1747
Å
Cell b
4.1747
Å
Cell c
8.7533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2P2Pt5
Tm
2.00 · 22.2%
P
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.9916
eV/atom
Corrected total energy
-59.1274
eV
Raw total energy
-59.1274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_140_spg1

Decomposition

TmPPt Tm8PPt24 P2Pt

Computed at

2024-04-23 17:28:02.769284

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: agm009790794).

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 agm009790794
data_agm009790794
_cell_length_a     4.17467
_cell_length_b     4.17467
_cell_length_c     8.75330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.55150
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.12726 1.00000
  P2 P 0.50000 0.50000 0.87274 1.00000
  Pt1 Pt 0.50000 0.00000 0.26045 1.00000
  Pt2 Pt 0.50000 0.00000 0.73955 1.00000
  Pt3 Pt 0.00000 0.50000 0.26045 1.00000
  Pt4 Pt 0.00000 0.50000 0.73955 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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