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Tm2Cd2Ag5

Alexandria ALEX

Alex-ID: agm003313623 · Space group: Imma (#74)

Basic Information

Formula
Tm2Cd2Ag5
Alex-ID
agm003313623
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
396.17
ų
Cell a
7.2428
Å
Cell b
6.1081
Å
Cell c
10.1309
Å
α angle
107.55
°
β angle
110.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cd2Ag5
Tm
4.00 · 22.2%
Cd
4.00 · 22.2%
Ag
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-51.2318
eV
Raw total energy
-51.2318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
9.2103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_208_spg74

Decomposition

CdAg3 TmAg4 TmCdAg2

Computed at

2022-01-19 07:06:08.858558

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: agm003313623).

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 agm003313623
data_agm003313623
_cell_length_a     7.24275
_cell_length_b     6.10813
_cell_length_c     10.13087
_cell_angle_alpha  107.54538
_cell_angle_beta   110.94425
_cell_angle_gamma  90.00000
_cell_volume       396.16812
_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 1.00000 0.03770 0.00000 1.00000
  Tm2 Tm 0.50000 0.53770 0.00000 1.00000
  Tm3 Tm 0.19483 0.28673 0.50000 1.00000
  Tm4 Tm 0.80517 0.78673 0.50000 1.00000
  Cd1 Cd 0.12410 0.61032 0.14468 1.00000
  Cd2 Cd 0.87590 0.46565 0.85532 1.00000
  Cd3 Cd 0.52057 0.11032 0.14468 1.00000
  Cd4 Cd 0.47943 0.96565 0.85532 1.00000
  Ag1 Ag 0.12473 0.66138 0.74844 1.00000
  Ag2 Ag 0.87527 0.91295 0.25156 1.00000
  Ag3 Ag 0.12371 0.16138 0.74844 1.00000
  Ag4 Ag 0.87629 0.41295 0.25156 1.00000
  Ag5 Ag 0.42048 0.95686 0.33970 1.00000
  Ag6 Ag 0.57952 0.61716 0.66030 1.00000
  Ag7 Ag 0.41922 0.45686 0.33970 1.00000
  Ag8 Ag 0.58078 0.11716 0.66030 1.00000
  Ag9 Ag 0.21847 0.78726 0.50000 1.00000
  Ag10 Ag 0.78153 0.28726 0.50000 1.00000
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