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Tm3P2Ir7

Alexandria ALEX

Alex-ID: agm101735641 · Space group: R-3m (#166)

Basic Information

Formula
Tm3P2Ir7
Alex-ID
agm101735641
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.00
ų
Cell a
5.4598
Å
Cell b
5.4598
Å
Cell c
8.5042
Å
α angle
71.35
°
β angle
108.65
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3P2Ir7
Tm
3.00 · 25.0%
P
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.8081
eV/atom
Corrected total energy
-95.9588
eV
Raw total energy
-95.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

TmIr2 Tm2P2Ir5

Computed at

2025-05-17 09:12:08

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: agm101735641).

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 agm101735641
data_agm101735641
_cell_length_a     5.45982
_cell_length_b     5.45982
_cell_length_c     8.50424
_cell_angle_alpha  71.34518
_cell_angle_beta   108.65482
_cell_angle_gamma  120.01296
_cell_volume       203.99638
_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 0.50000 1.00000
  Tm2 Tm 0.85817 0.14183 0.07440 1.00000
  Tm3 Tm 0.14183 0.85817 0.92559 1.00000
  P1 P 0.66606 0.33394 0.49824 1.00000
  P2 P 0.33394 0.66606 0.50176 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.42591 0.07508 0.27716 1.00000
  Ir3 Ir 0.92492 0.57409 0.27716 1.00000
  Ir4 Ir 0.42635 0.57365 0.27738 1.00000
  Ir5 Ir 0.57409 0.92492 0.72284 1.00000
  Ir6 Ir 0.57365 0.42635 0.72262 1.00000
  Ir7 Ir 0.07508 0.42591 0.72284 1.00000
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