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PrNdSm5Tm2

Alexandria ALEX

Alex-ID: agm005165384 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrNdSm5Tm2
Alex-ID
agm005165384
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
613.67
ų
Cell a
5.6835
Å
Cell b
10.5396
Å
Cell c
10.6386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdSm5Tm2
Pr
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.1578
eV/atom
Corrected total energy
-81.3934
eV
Raw total energy
-81.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
28.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

NdSmTm4 Nd6SmTm2 PrSm4 Sm

Computed at

2023-01-19 13:54:34.897889

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: agm005165384).

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 agm005165384
data_agm005165384
_cell_length_a     5.68350
_cell_length_b     10.53961
_cell_length_c     10.63859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.64198
_cell_volume       613.67009
_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 0.58500 0.16999 0.94749 1.00000
  Pr2 Pr 0.41500 0.83001 0.44749 1.00000
  Nd1 Nd 0.79935 0.59870 0.51204 1.00000
  Nd2 Nd 0.20065 0.40130 0.01204 1.00000
  Sm1 Sm 0.39116 0.78233 0.02627 1.00000
  Sm2 Sm 0.71943 0.43885 0.81101 1.00000
  Sm3 Sm 0.47670 0.95341 0.73858 1.00000
  Sm4 Sm 0.29747 0.59494 0.70730 1.00000
  Sm5 Sm 0.98340 0.96680 0.52454 1.00000
  Sm6 Sm 0.60884 0.21767 0.52627 1.00000
  Sm7 Sm 0.28057 0.56115 0.31101 1.00000
  Sm8 Sm 0.52330 0.04659 0.23858 1.00000
  Sm9 Sm 0.70253 0.40506 0.20730 1.00000
  Sm10 Sm 0.01660 0.03320 0.02454 1.00000
  Tm1 Tm 0.88395 0.76789 0.82309 1.00000
  Tm2 Tm 0.11207 0.22414 0.73365 1.00000
  Tm3 Tm 0.11605 0.23211 0.32309 1.00000
  Tm4 Tm 0.88793 0.77586 0.23365 1.00000
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