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Sr8PmTl4

Alexandria ALEX

Alex-ID: agm097401649 · Space group: Pm (#6)

Basic Information

Formula
Sr8PmTl4
Alex-ID
agm097401649
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
543.70
ų
Cell a
4.2292
Å
Cell b
11.5663
Å
Cell c
13.1638
Å
α angle
57.60
°
β angle
90.11
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PmTl4
Sr
8.00 · 61.5%
Pm
1.00 · 7.7%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-29.8700
eV
Raw total energy
-29.8700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.0648
Total magnetisation
0.1071
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

Sr2Tl Pm

Computed at

2025-06-19 05:42:22

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: agm097401649).

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 agm097401649
data_agm097401649
_cell_length_a     4.22916
_cell_length_b     11.56626
_cell_length_c     13.16377
_cell_angle_alpha  57.60466
_cell_angle_beta   90.11004
_cell_angle_gamma  90.02368
_cell_volume       543.70064
_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 0.35057 0.25909 0.17153 1.00000
  Sr2 Sr 0.84620 0.64367 0.18072 1.00000
  Sr3 Sr 0.84465 0.73484 0.61682 1.00000
  Sr4 Sr 0.84546 0.04407 0.69767 1.00000
  Sr5 Sr 0.34443 0.84821 0.31065 1.00000
  Sr6 Sr 0.34471 0.34665 0.44477 1.00000
  Sr7 Sr 0.34619 0.34674 0.76054 1.00000
  Sr8 Sr 0.34657 0.68044 0.90598 1.00000
  Pm1 Pm 0.34682 0.96214 0.97714 1.00000
  Tl1 Tl 0.84759 0.11877 0.03979 1.00000
  Tl2 Tl 0.84758 0.44520 0.92226 1.00000
  Tl3 Tl 0.84514 0.54990 0.48485 1.00000
  Tl4 Tl 0.34406 0.02028 0.48729 1.00000
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