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Pm2ThAg3

Alexandria ALEX

Alex-ID: agm017544883 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2ThAg3
Alex-ID
agm017544883
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
312.81
ų
Cell a
8.3003
Å
Cell b
8.3003
Å
Cell c
7.5785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThAg3
Pm
4.00 · 33.3%
Th
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-53.0803
eV
Raw total energy
-53.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.5793
Total magnetisation
0.7770
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

PmAg2 Th PmAg

Computed at

2025-04-13 11:56:28

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: agm017544883).

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 agm017544883
data_agm017544883
_cell_length_a     8.30026
_cell_length_b     8.30026
_cell_length_c     7.57850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19303
_cell_volume       312.81018
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33407 0.66593 0.00000 1.00000
  Pm4 Pm 0.66593 0.33407 0.00000 1.00000
  Th1 Th 0.33025 0.66975 0.50000 1.00000
  Th2 Th 0.66975 0.33025 0.50000 1.00000
  Ag1 Ag 0.83517 0.16483 0.24352 1.00000
  Ag2 Ag 0.50000 0.50000 0.74926 1.00000
  Ag3 Ag 0.16483 0.83517 0.75648 1.00000
  Ag4 Ag 0.83517 0.16483 0.75648 1.00000
  Ag5 Ag 0.16483 0.83517 0.24352 1.00000
  Ag6 Ag 0.50000 0.50000 0.25074 1.00000
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