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Sr2PaAgTe5

Alexandria ALEX

Alex-ID: agm005159991 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2PaAgTe5
Alex-ID
agm005159991
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
614.68
ų
Cell a
4.5285
Å
Cell b
10.0068
Å
Cell c
13.9255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PaAgTe5
Sr
4.00 · 22.2%
Pa
2.00 · 11.1%
Ag
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.0702
eV/atom
Corrected total energy
-82.1388
eV
Raw total energy
-82.1388
eV

Electronic Structure

Indirect band gap
0.2214
eV
Direct band gap
0.4313
eV
DOS at Fermi level
0.8687
Total magnetisation
0.1572
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PaTe3 Ag SrTe

Computed at

2023-01-19 13:51:59.604386

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: agm005159991).

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 agm005159991
data_agm005159991
_cell_length_a     4.52852
_cell_length_b     10.00676
_cell_length_c     13.92553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07776
_cell_volume       614.67955
_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
  Sr1 Sr 0.88428 0.76855 0.81783 1.00000
  Sr2 Sr 0.10468 0.20935 0.68097 1.00000
  Sr3 Sr 0.11572 0.23145 0.31783 1.00000
  Sr4 Sr 0.89532 0.79065 0.18097 1.00000
  Pa1 Pa 0.79673 0.59346 0.51761 1.00000
  Pa2 Pa 0.20327 0.40654 0.01761 1.00000
  Ag1 Ag 0.57152 0.14305 0.94196 1.00000
  Ag2 Ag 0.42848 0.85695 0.44196 1.00000
  Te1 Te 0.35799 0.71598 0.00498 1.00000
  Te2 Te 0.70644 0.41289 0.86777 1.00000
  Te3 Te 0.50000 1.00000 0.76976 1.00000
  Te4 Te 0.28730 0.57460 0.66595 1.00000
  Te5 Te 0.94392 0.88783 0.55713 1.00000
  Te6 Te 0.64201 0.28402 0.50498 1.00000
  Te7 Te 0.29356 0.58711 0.36777 1.00000
  Te8 Te 0.50000 0.00000 0.26976 1.00000
  Te9 Te 0.71270 0.42540 0.16595 1.00000
  Te10 Te 0.05608 0.11217 0.05713 1.00000
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