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Ac5Tl2HIr

Alexandria ALEX

Alex-ID: agm005158364 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac5Tl2HIr
Alex-ID
agm005158364
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
622.41
ų
Cell a
4.3267
Å
Cell b
10.0702
Å
Cell c
14.6266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Tl2HIr
Ac
10.00 · 55.6%
Tl
4.00 · 22.2%
H
2.00 · 11.1%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.4391
eV/atom
Corrected total energy
-82.6542
eV
Raw total energy
-82.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
14.2033
Total magnetisation
0.7465
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac2TlH2 Ac3TlIr Ac5Tl2Ir

Computed at

2023-01-07 21:57:46.207894

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: agm005158364).

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 agm005158364
data_agm005158364
_cell_length_a     4.32670
_cell_length_b     10.07023
_cell_length_c     14.62656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40534
_cell_volume       622.41285
_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
  Ac1 Ac 0.34264 0.68529 0.02283 1.00000
  Ac2 Ac 0.69094 0.38187 0.88510 1.00000
  Ac3 Ac 0.50043 0.00087 0.76283 1.00000
  Ac4 Ac 0.30807 0.61615 0.66474 1.00000
  Ac5 Ac 0.96011 0.92022 0.50320 1.00000
  Ac6 Ac 0.65736 0.31471 0.52283 1.00000
  Ac7 Ac 0.30906 0.61813 0.38510 1.00000
  Ac8 Ac 0.49957 0.99913 0.26283 1.00000
  Ac9 Ac 0.69193 0.38385 0.16474 1.00000
  Ac10 Ac 0.03989 0.07978 0.00320 1.00000
  Tl1 Tl 0.87634 0.75269 0.84281 1.00000
  Tl2 Tl 0.12683 0.25365 0.70613 1.00000
  Tl3 Tl 0.12366 0.24731 0.34281 1.00000
  Tl4 Tl 0.87317 0.74635 0.20613 1.00000
  H1 H 0.56005 0.12011 0.91193 1.00000
  H2 H 0.43995 0.87989 0.41193 1.00000
  Ir1 Ir 0.80784 0.61569 0.52442 1.00000
  Ir2 Ir 0.19216 0.38431 0.02442 1.00000
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