Navigation

HEAS Data Platform · Materials Science Database

Ac8TmIr4

Alexandria ALEX

Alex-ID: agm097966682 · Space group: P1 (#1)

Basic Information

Formula
Ac8TmIr4
Alex-ID
agm097966682
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
473.37
ų
Cell a
4.3351
Å
Cell b
11.1283
Å
Cell c
12.8407
Å
α angle
49.97
°
β angle
86.60
°
γ angle
88.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TmIr4
Ac
8.00 · 61.5%
Tm
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.4711
eV/atom
Corrected total energy
-78.9078
eV
Raw total energy
-78.9078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1725_spg6

Decomposition

Tm5Ir3 Ac2Ir Ac

Computed at

2025-06-19 20:09:47

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: agm097966682).

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 agm097966682
data_agm097966682
_cell_length_a     4.33506
_cell_length_b     11.12828
_cell_length_c     12.84068
_cell_angle_alpha  49.97235
_cell_angle_beta   86.60239
_cell_angle_gamma  88.85363
_cell_volume       473.37256
_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 0.19262 0.13652 0.28034 1.00000
  Ac2 Ac 0.20950 0.59911 0.97933 1.00000
  Ac3 Ac 0.26235 0.65848 0.61719 1.00000
  Ac4 Ac 0.22334 0.25080 0.68547 1.00000
  Ac5 Ac 0.03901 0.75413 0.30031 1.00000
  Ac6 Ac 0.69584 0.40520 0.33126 1.00000
  Ac7 Ac 0.69490 0.27685 0.93580 1.00000
  Ac8 Ac 0.69243 0.95165 0.65013 1.00000
  Tm1 Tm 0.66667 0.89471 0.99659 1.00000
  Ir1 Ir 0.16546 0.03900 0.00666 1.00000
  Ir2 Ir 0.70488 0.37156 0.11372 1.00000
  Ir3 Ir 0.75788 0.49090 0.60601 1.00000
  Ir4 Ir 0.19512 0.17107 0.49718 1.00000
Get direct link