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PmSm5Er2Th

Alexandria ALEX

Alex-ID: agm005166563 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmSm5Er2Th
Alex-ID
agm005166563
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
605.85
ų
Cell a
5.6713
Å
Cell b
10.5385
Å
Cell c
10.5251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5Er2Th
Pm
2.00 · 11.1%
Sm
10.00 · 55.6%
Er
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-86.8675
eV
Raw total energy
-86.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
27.1087
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmSm2 Sm Er2Th

Computed at

2023-01-17 21:08:09.372003

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: agm005166563).

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 agm005166563
data_agm005166563
_cell_length_a     5.67126
_cell_length_b     10.53850
_cell_length_c     10.52511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60914
_cell_volume       605.84960
_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 0.58946 0.17891 0.94812 1.00000
  Pm2 Pm 0.41054 0.82109 0.44812 1.00000
  Sm1 Sm 0.38871 0.77741 0.02724 1.00000
  Sm2 Sm 0.72283 0.44567 0.81379 1.00000
  Sm3 Sm 0.47734 0.95467 0.74079 1.00000
  Sm4 Sm 0.29439 0.58879 0.70501 1.00000
  Sm5 Sm 0.98421 0.96842 0.52233 1.00000
  Sm6 Sm 0.61129 0.22259 0.52724 1.00000
  Sm7 Sm 0.27717 0.55433 0.31379 1.00000
  Sm8 Sm 0.52266 0.04533 0.24079 1.00000
  Sm9 Sm 0.70561 0.41121 0.20501 1.00000
  Sm10 Sm 0.01579 0.03158 0.02233 1.00000
  Er1 Er 0.88430 0.76859 0.81871 1.00000
  Er2 Er 0.11282 0.22564 0.73489 1.00000
  Er3 Er 0.11570 0.23141 0.31871 1.00000
  Er4 Er 0.88718 0.77436 0.23489 1.00000
  Th1 Th 0.80071 0.60142 0.51309 1.00000
  Th2 Th 0.19929 0.39858 0.01309 1.00000
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