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Tm3Mg2Cd3

Alexandria ALEX

Alex-ID: agm009609253 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tm3Mg2Cd3
Alex-ID
agm009609253
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
393.05
ų
Cell a
8.8776
Å
Cell b
8.8776
Å
Cell c
5.7587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg2Cd3
Tm
6.00 · 37.5%
Mg
4.00 · 25.0%
Cd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-42.3845
eV
Raw total energy
-42.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

TmMgCd TmCd

Computed at

2024-03-28 17:17:00

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: agm009609253).

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 agm009609253
data_agm009609253
_cell_length_a     8.87756
_cell_length_b     8.87756
_cell_length_c     5.75874
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.04768
_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 0.00000 0.23416 0.75000 1.00000
  Tm2 Tm 0.23416 0.00000 0.75000 1.00000
  Tm3 Tm 0.76584 0.76584 0.75000 1.00000
  Tm4 Tm 0.00000 0.76584 0.25000 1.00000
  Tm5 Tm 0.76584 0.00000 0.25000 1.00000
  Tm6 Tm 0.23416 0.23416 0.25000 1.00000
  Mg1 Mg 0.33333 0.66667 0.00000 1.00000
  Mg2 Mg 0.66667 0.33333 0.50000 1.00000
  Mg3 Mg 0.66667 0.33333 0.00000 1.00000
  Mg4 Mg 0.33333 0.66667 0.50000 1.00000
  Cd1 Cd 0.00000 0.59316 0.75000 1.00000
  Cd2 Cd 0.59316 0.00000 0.75000 1.00000
  Cd3 Cd 0.40684 0.40684 0.75000 1.00000
  Cd4 Cd 0.00000 0.40684 0.25000 1.00000
  Cd5 Cd 0.40684 0.00000 0.25000 1.00000
  Cd6 Cd 0.59316 0.59316 0.25000 1.00000
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