Navigation

HEAS Data Platform · Materials Science Database

Tm3MgCd3

Alexandria ALEX

Alex-ID: agm005991033 · Space group: C2/m (#12)

Basic Information

Formula
Tm3MgCd3
Alex-ID
agm005991033
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.18
ų
Cell a
7.3739
Å
Cell b
7.3739
Å
Cell c
6.8282
Å
α angle
89.94
°
β angle
89.94
°
γ angle
91.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3MgCd3
Tm
6.00 · 42.9%
Mg
2.00 · 14.3%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-37.2133
eV
Raw total energy
-37.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2643
Total magnetisation
0.4579
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

TmMgCd TmCd

Computed at

2023-08-06 07:24:08.601442

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: agm005991033).

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 agm005991033
data_agm005991033
_cell_length_a     7.37392
_cell_length_b     7.37392
_cell_length_c     6.82815
_cell_angle_alpha  89.93550
_cell_angle_beta   89.93550
_cell_angle_gamma  91.29189
_cell_volume       371.18362
_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 0.00153 0.00153 0.75092 1.00000
  Tm2 Tm 0.49803 0.00183 0.25043 1.00000
  Tm3 Tm 0.00183 0.49803 0.25043 1.00000
  Tm4 Tm 0.50197 0.99817 0.74957 1.00000
  Tm5 Tm 0.99817 0.50197 0.74957 1.00000
  Tm6 Tm 0.99847 0.99847 0.24908 1.00000
  Mg1 Mg 0.32747 0.32747 0.99487 1.00000
  Mg2 Mg 0.67253 0.67253 0.00513 1.00000
  Cd1 Cd 0.28445 0.28445 0.50237 1.00000
  Cd2 Cd 0.28634 0.71366 0.50000 1.00000
  Cd3 Cd 0.71366 0.28634 0.50000 1.00000
  Cd4 Cd 0.26056 0.73944 0.00000 1.00000
  Cd5 Cd 0.73944 0.26056 1.00000 1.00000
  Cd6 Cd 0.71555 0.71555 0.49763 1.00000
Get direct link