Navigation

HEAS Data Platform · Materials Science Database

Tm3Cd2Ag3

Alexandria ALEX

Alex-ID: agm003328397 · Space group: Immm (#71)

Basic Information

Formula
Tm3Cd2Ag3
Alex-ID
agm003328397
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.76
ų
Cell a
3.6765
Å
Cell b
5.0352
Å
Cell c
10.3531
Å
α angle
104.07
°
β angle
100.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cd2Ag3
Tm
3.00 · 37.5%
Cd
2.00 · 25.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.2659
eV/atom
Corrected total energy
-25.9426
eV
Raw total energy
-25.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
4.8044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

TmCdAg Tm2CdAg2

Computed at

2022-01-22 14:57:57.740154

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: agm003328397).

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 agm003328397
data_agm003328397
_cell_length_a     3.67653
_cell_length_b     5.03520
_cell_length_c     10.35314
_cell_angle_alpha  104.07387
_cell_angle_beta   100.22745
_cell_angle_gamma  90.00000
_cell_volume       182.76363
_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 0.62738 0.62738 0.25475 1.00000
  Tm2 Tm 0.37262 0.37262 0.74525 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73906 0.23906 0.47812 1.00000
  Cd2 Cd 0.26094 0.76094 0.52188 1.00000
  Ag1 Ag 0.12260 0.12260 0.24519 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.87740 0.87740 0.75481 1.00000
Get direct link