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Pr4Sm4Tm3

Alexandria ALEX

Alex-ID: agm005704333 · Space group: Immm (#71)

Basic Information

Formula
Pr4Sm4Tm3
Alex-ID
agm005704333
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
370.97
ų
Cell a
3.5848
Å
Cell b
5.6933
Å
Cell c
18.4882
Å
α angle
98.86
°
β angle
95.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm4Tm3
Pr
4.00 · 36.4%
Sm
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-50.9676
eV
Raw total energy
-50.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5426
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C4_214_spg2

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2023-07-02 01:41:47.970848

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: agm005704333).

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 agm005704333
data_agm005704333
_cell_length_a     3.58479
_cell_length_b     5.69330
_cell_length_c     18.48818
_cell_angle_alpha  98.85629
_cell_angle_beta   95.65109
_cell_angle_gamma  90.00837
_cell_volume       370.97482
_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
  Pr1 Pr 0.59442 0.09497 0.19009 1.00000
  Pr2 Pr 0.27836 0.27885 0.55728 1.00000
  Pr3 Pr 0.72162 0.72120 0.44276 1.00000
  Pr4 Pr 0.40554 0.90504 0.80990 1.00000
  Sm1 Sm 0.54361 0.54308 0.08650 1.00000
  Sm2 Sm 0.45635 0.45693 0.91346 1.00000
  Sm3 Sm 0.81892 0.81872 0.63709 1.00000
  Sm4 Sm 0.18106 0.18131 0.36294 1.00000
  Tm1 Tm 0.12990 0.62932 0.25890 1.00000
  Tm2 Tm 0.87008 0.37071 0.74111 1.00000
  Tm3 Tm 0.99998 0.00000 0.99998 1.00000
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