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Pm8Tl2Ir3

Alexandria ALEX

Alex-ID: agm005643052 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Tl2Ir3
Alex-ID
agm005643052
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
385.83
ų
Cell a
5.0431
Å
Cell b
10.1460
Å
Cell c
9.0845
Å
α angle
123.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Tl2Ir3
Pm
8.00 · 61.5%
Tl
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.4031
eV/atom
Corrected total energy
-74.5614
eV
Raw total energy
-74.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0632
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm5Tl2Ir Pm5Ir3 PmTl

Computed at

2023-06-16 04:52:30.277125

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: agm005643052).

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 agm005643052
data_agm005643052
_cell_length_a     5.04308
_cell_length_b     10.14603
_cell_length_c     9.08450
_cell_angle_alpha  123.89592
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       385.83213
_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
  Pm1 Pm 0.00000 0.61039 0.22061 1.00000
  Pm2 Pm 1.00000 0.38961 0.77939 1.00000
  Pm3 Pm 1.00000 0.11282 0.22566 1.00000
  Pm4 Pm 0.00000 0.88718 0.77434 1.00000
  Pm5 Pm 0.50000 0.64378 0.77600 1.00000
  Pm6 Pm 0.50000 0.13222 0.77581 1.00000
  Pm7 Pm 0.50000 0.86778 0.22419 1.00000
  Pm8 Pm 0.50000 0.35622 0.22400 1.00000
  Tl1 Tl 0.50000 0.25798 0.51522 1.00000
  Tl2 Tl 0.50000 0.74202 0.48478 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25515 0.99989 1.00000
  Ir3 Ir 0.00000 0.74485 0.00011 1.00000
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