Navigation

HEAS Data Platform · Materials Science Database

Tm4MgCd2

Alexandria ALEX

Alex-ID: agm005991653 · Space group: R-3m (#166)

Basic Information

Formula
Tm4MgCd2
Alex-ID
agm005991653
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.81
ų
Cell a
5.1894
Å
Cell b
5.1894
Å
Cell c
8.7129
Å
α angle
72.67
°
β angle
72.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4MgCd2
Tm
4.00 · 57.1%
Mg
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-21.8482
eV
Raw total energy
-21.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1161
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tm3Cd2 Tm3MgCd2 Tm2Mg

Computed at

2023-10-13 19:20:19

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: agm005991653).

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 agm005991653
data_agm005991653
_cell_length_a     5.18937
_cell_length_b     5.18937
_cell_length_c     8.71289
_cell_angle_alpha  72.67456
_cell_angle_beta   72.67457
_cell_angle_gamma  60.00000
_cell_volume       190.80784
_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 0.86807 0.86807 0.39580 1.00000
  Tm2 Tm 0.13193 0.13193 0.60420 1.00000
  Tm3 Tm 0.61173 0.61173 0.16481 1.00000
  Tm4 Tm 0.38827 0.38827 0.83519 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74124 0.74124 0.77627 1.00000
  Cd2 Cd 0.25876 0.25876 0.22373 1.00000
Get direct link