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Tm2PIr6

Alexandria ALEX

Alex-ID: agm005809936 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2PIr6
Alex-ID
agm005809936
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
148.87
ų
Cell a
5.9497
Å
Cell b
5.9497
Å
Cell c
5.9491
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PIr6
Tm
2.00 · 22.2%
P
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.7112
eV/atom
Corrected total energy
-73.9194
eV
Raw total energy
-73.9194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

TmIr2 Tm2P2Ir5 Ir

Computed at

2023-07-12 22:02:36.657545

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: agm005809936).

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 agm005809936
data_agm005809936
_cell_length_a     5.94967
_cell_length_b     5.94967
_cell_length_c     5.94911
_cell_angle_alpha  59.98802
_cell_angle_beta   59.98801
_cell_angle_gamma  59.98904
_cell_volume       148.87029
_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 0.24996 0.24996 0.24983 1.00000
  Tm2 Tm 0.75004 0.75004 0.75017 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.23208 0.23208 0.76777 1.00000
  Ir2 Ir 0.23203 0.76783 0.23212 1.00000
  Ir3 Ir 0.76797 0.23217 0.76788 1.00000
  Ir4 Ir 0.76783 0.23203 0.23212 1.00000
  Ir5 Ir 0.23217 0.76797 0.76788 1.00000
  Ir6 Ir 0.76792 0.76792 0.23223 1.00000
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