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TmAg2Pd7

Alexandria ALEX

Alex-ID: agm003508449 · Space group: Cmmm (#65)

Basic Information

Formula
TmAg2Pd7
Alex-ID
agm003508449
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.71
ų
Cell a
4.3690
Å
Cell b
7.7982
Å
Cell c
7.7982
Å
α angle
125.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAg2Pd7
Tm
1.00 · 10.0%
Ag
2.00 · 20.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.5439
eV/atom
Formation energy
0.1500
eV/atom
Corrected total energy
-45.0240
eV
Raw total energy
-45.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

TmPd5 AgPd

Computed at

2022-03-13 06:26:47.937055

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: agm003508449).

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 agm003508449
data_agm003508449
_cell_length_a     4.36902
_cell_length_b     7.79820
_cell_length_c     7.79822
_cell_angle_alpha  125.34899
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.70763
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.70248 0.29752 1.00000
  Ag2 Ag 0.50000 0.29752 0.70248 1.00000
  Pd1 Pd 0.00000 0.81049 0.18950 1.00000
  Pd2 Pd 0.00000 0.18951 0.81050 1.00000
  Pd3 Pd 0.50000 0.08236 0.28578 1.00000
  Pd4 Pd 0.50000 0.91764 0.71422 1.00000
  Pd5 Pd 0.50000 0.28578 0.08236 1.00000
  Pd6 Pd 0.50000 0.71422 0.91764 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
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