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Pm2TlAg3

Alexandria ALEX

Alex-ID: agm005667709 · Space group: Imm2 (#44)

Basic Information

Formula
Pm2TlAg3
Alex-ID
agm005667709
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
157.42
ų
Cell a
4.1332
Å
Cell b
4.0955
Å
Cell c
9.7442
Å
α angle
102.13
°
β angle
102.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TlAg3
Pm
2.00 · 33.3%
Tl
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-21.4217
eV
Raw total energy
-21.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
4.2370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

PmTlAg PmAg2

Computed at

2023-08-07 02:35:23.428568

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: agm005667709).

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 agm005667709
data_agm005667709
_cell_length_a     4.13315
_cell_length_b     4.09554
_cell_length_c     9.74421
_cell_angle_alpha  102.13130
_cell_angle_beta   102.24441
_cell_angle_gamma  90.00001
_cell_volume       157.42181
_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 0.13363 0.13363 0.26726 1.00000
  Pm2 Pm 0.85972 0.35972 0.71943 1.00000
  Tl1 Tl 0.45401 0.95401 0.90802 1.00000
  Ag1 Ag 0.70222 0.70222 0.40445 1.00000
  Ag2 Ag 0.55528 0.55528 0.11056 1.00000
  Ag3 Ag 0.29514 0.79514 0.59027 1.00000
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