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Mn2TlIr2

Alexandria ALEX

Alex-ID: agm005413645 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2TlIr2
Alex-ID
agm005413645
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.50
ų
Cell a
5.8116
Å
Cell b
5.8116
Å
Cell c
5.8116
Å
α angle
140.58
°
β angle
140.58
°
γ angle
56.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TlIr2
Mn
2.00 · 40.0%
Tl
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5446
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-36.6316
eV
Raw total energy
-36.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.8380
Total magnetisation
1.3319
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mn3Ir5 Mn5Ir3 Tl

Computed at

2023-03-17 17:37:22.271026

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: agm005413645).

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 agm005413645
data_agm005413645
_cell_length_a     5.81156
_cell_length_b     5.81156
_cell_length_c     5.81156
_cell_angle_alpha  140.57658
_cell_angle_beta   140.57658
_cell_angle_gamma  56.97888
_cell_volume       78.50189
_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
  Mn1 Mn 0.59981 0.59981 0.00000 1.00000
  Mn2 Mn 0.40019 0.40019 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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