Navigation

HEAS Data Platform · Materials Science Database

Tm4CoNi

Alexandria ALEX

Alex-ID: agm005807150 · Space group: I4/mcm (#140)

Basic Information

Formula
Tm4CoNi
Alex-ID
agm005807150
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
269.87
ų
Cell a
6.5831
Å
Cell b
6.5831
Å
Cell c
7.7748
Å
α angle
115.05
°
β angle
115.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CoNi
Tm
8.00 · 66.7%
Co
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.1831
eV/atom
Corrected total energy
-63.7848
eV
Raw total energy
-63.7848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3516
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

Tm3Co TmNi

Computed at

2023-07-28 01:44:02.185091

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: agm005807150).

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 agm005807150
data_agm005807150
_cell_length_a     6.58313
_cell_length_b     6.58313
_cell_length_c     7.77481
_cell_angle_alpha  115.04707
_cell_angle_beta   115.04709
_cell_angle_gamma  90.00000
_cell_volume       269.87467
_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 0.44731 0.94731 0.26127 1.00000
  Tm2 Tm 0.94731 0.81397 0.26127 1.00000
  Tm3 Tm 0.31397 0.44731 0.26127 1.00000
  Tm4 Tm 0.68603 0.55269 0.73873 1.00000
  Tm5 Tm 0.05269 0.18603 0.73873 1.00000
  Tm6 Tm 0.55269 0.05269 0.73873 1.00000
  Tm7 Tm 0.18603 0.68603 0.73873 1.00000
  Tm8 Tm 0.81397 0.31397 0.26127 1.00000
  Co1 Co 0.25000 0.25000 0.50000 1.00000
  Co2 Co 0.75000 0.75000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
Get direct link