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HEAS Data Platform · Materials Science Database

Tm4CoIr

Alexandria ALEX

Alex-ID: agm005808766 · Space group: C2/c (#15)

Basic Information

Formula
Tm4CoIr
Alex-ID
agm005808766
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.46
ų
Cell a
6.0663
Å
Cell b
7.7326
Å
Cell c
7.7326
Å
α angle
111.42
°
β angle
108.29
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CoIr
Tm
8.00 · 66.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-73.5680
eV
Raw total energy
-73.5680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
12.3463
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Tm5Ir2 Tm5Co2Ir Tm5Co2

Computed at

2023-07-28 02:35:51.409896

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: agm005808766).

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 agm005808766
data_agm005808766
_cell_length_a     6.06635
_cell_length_b     7.73256
_cell_length_c     7.73256
_cell_angle_alpha  111.41915
_cell_angle_beta   108.28544
_cell_angle_gamma  108.28545
_cell_volume       280.46168
_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 0.77409 0.64162 0.76196 1.00000
  Tm2 Tm 0.09861 0.94999 0.30798 1.00000
  Tm3 Tm 0.72591 0.23804 0.35838 1.00000
  Tm4 Tm 0.40139 0.69202 0.05001 1.00000
  Tm5 Tm 0.59861 0.30798 0.94999 1.00000
  Tm6 Tm 0.27409 0.76196 0.64162 1.00000
  Tm7 Tm 0.90139 0.05001 0.69202 1.00000
  Tm8 Tm 0.22591 0.35838 0.23804 1.00000
  Co1 Co 0.25000 0.00053 0.99947 1.00000
  Co2 Co 0.75000 0.99947 0.00053 1.00000
  Ir1 Ir 0.75000 0.63682 0.36318 1.00000
  Ir2 Ir 0.25000 0.36318 0.63682 1.00000
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