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Pm2Sm3Tl4

Alexandria ALEX

Alex-ID: agm003336070 · Space group: Cmce (#64)

Basic Information

Formula
Pm2Sm3Tl4
Alex-ID
agm003336070
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
568.97
ų
Cell a
7.3522
Å
Cell b
9.5342
Å
Cell c
8.9105
Å
α angle
90.00
°
β angle
114.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm3Tl4
Pm
4.00 · 22.2%
Sm
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-70.3629
eV
Raw total energy
-70.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.1789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Pm3SmTl4 Sm5Tl3 PmTl

Computed at

2022-02-02 03:08:18.105366

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: agm003336070).

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 agm003336070
data_agm003336070
_cell_length_a     7.35216
_cell_length_b     9.53418
_cell_length_c     8.91054
_cell_angle_alpha  90.00000
_cell_angle_beta   114.36539
_cell_angle_gamma  90.00000
_cell_volume       568.96911
_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 0.10793 0.56803 0.21586 1.00000
  Pm2 Pm 0.89207 0.43197 0.78414 1.00000
  Pm3 Pm 0.39207 0.06803 0.78414 1.00000
  Pm4 Pm 0.60793 0.93197 0.21586 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.53380 0.75000 0.56760 1.00000
  Sm4 Sm 0.96620 0.25000 0.43240 1.00000
  Sm5 Sm 0.46620 0.25000 0.43240 1.00000
  Sm6 Sm 0.03380 0.75000 0.56760 1.00000
  Tl1 Tl 0.72821 0.75000 0.95642 1.00000
  Tl2 Tl 0.77179 0.25000 0.04358 1.00000
  Tl3 Tl 0.27179 0.25000 0.04358 1.00000
  Tl4 Tl 0.22821 0.75000 0.95642 1.00000
  Tl5 Tl 0.19063 0.96726 0.38126 1.00000
  Tl6 Tl 0.80937 0.03274 0.61874 1.00000
  Tl7 Tl 0.30937 0.46726 0.61874 1.00000
  Tl8 Tl 0.69063 0.53274 0.38126 1.00000
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