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PmY2TmAg4

Alexandria ALEX

Alex-ID: agm024962152 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmY2TmAg4
Alex-ID
agm024962152
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.10
ų
Cell a
8.9700
Å
Cell b
8.9700
Å
Cell c
8.9700
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2TmAg4
Pm
1.00 · 12.5%
Y
2.00 · 25.0%
Tm
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-36.0734
eV
Raw total energy
-36.0734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
5.0674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

Y2TmAg3 PmTmAg2 PmY4Ag5

Computed at

2025-02-06 18:21:37

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: agm024962152).

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 agm024962152
data_agm024962152
_cell_length_a     8.96998
_cell_length_b     8.96998
_cell_length_c     8.96998
_cell_angle_alpha  33.43283
_cell_angle_beta   33.43283
_cell_angle_gamma  33.43283
_cell_volume       195.10460
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.25112 0.25112 0.25112 1.00000
  Y2 Y 0.74888 0.74888 0.74888 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87803 0.87803 0.87803 1.00000
  Ag2 Ag 0.62695 0.62695 0.62695 1.00000
  Ag3 Ag 0.12197 0.12197 0.12197 1.00000
  Ag4 Ag 0.37305 0.37305 0.37305 1.00000
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