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PmPrSm5Tm2

Alexandria ALEX

Alex-ID: agm005166203 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmPrSm5Tm2
Alex-ID
agm005166203
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
612.22
ų
Cell a
5.6820
Å
Cell b
10.5449
Å
Cell c
10.6102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrSm5Tm2
Pm
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
0.1576
eV/atom
Corrected total energy
-81.3530
eV
Raw total energy
-81.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
28.2771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm2Tm7 PrSm4 Pm2Sm3Tm Pr

Computed at

2023-01-19 13:54:29.997967

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: agm005166203).

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 agm005166203
data_agm005166203
_cell_length_a     5.68200
_cell_length_b     10.54490
_cell_length_c     10.61023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.62972
_cell_volume       612.21611
_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 0.79995 0.59991 0.51228 1.00000
  Pm2 Pm 0.20005 0.40009 0.01228 1.00000
  Pr1 Pr 0.58539 0.17078 0.94762 1.00000
  Pr2 Pr 0.41461 0.82922 0.44762 1.00000
  Sm1 Sm 0.39050 0.78099 0.02605 1.00000
  Sm2 Sm 0.71974 0.43948 0.81171 1.00000
  Sm3 Sm 0.47686 0.95373 0.73873 1.00000
  Sm4 Sm 0.29752 0.59504 0.70751 1.00000
  Sm5 Sm 0.98344 0.96688 0.52397 1.00000
  Sm6 Sm 0.60950 0.21901 0.52605 1.00000
  Sm7 Sm 0.28026 0.56052 0.31171 1.00000
  Sm8 Sm 0.52314 0.04627 0.23873 1.00000
  Sm9 Sm 0.70248 0.40496 0.20751 1.00000
  Sm10 Sm 0.01656 0.03312 0.02397 1.00000
  Tm1 Tm 0.88404 0.76808 0.82260 1.00000
  Tm2 Tm 0.11248 0.22497 0.73351 1.00000
  Tm3 Tm 0.11596 0.23192 0.32260 1.00000
  Tm4 Tm 0.88752 0.77503 0.23351 1.00000
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