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PmSmHo5Tm2

Alexandria ALEX

Alex-ID: agm005166475 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmSmHo5Tm2
Alex-ID
agm005166475
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
580.93
ų
Cell a
5.5800
Å
Cell b
10.2674
Å
Cell c
10.5363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmHo5Tm2
Pm
2.00 · 11.1%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-79.6821
eV
Raw total energy
-79.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
28.0710
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmHo8 Ho7Tm2 Pm2Sm3Tm HoTm2

Computed at

2023-01-17 20:24:14.592638

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: agm005166475).

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 agm005166475
data_agm005166475
_cell_length_a     5.58002
_cell_length_b     10.26740
_cell_length_c     10.53628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76754
_cell_volume       580.93357
_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 0.58366 0.16732 0.95007 1.00000
  Pm2 Pm 0.41634 0.83268 0.45007 1.00000
  Sm1 Sm 0.79963 0.59926 0.51229 1.00000
  Sm2 Sm 0.20037 0.40074 0.01229 1.00000
  Ho1 Ho 0.39108 0.78215 0.02405 1.00000
  Ho2 Ho 0.71863 0.43726 0.81019 1.00000
  Ho3 Ho 0.47765 0.95530 0.73625 1.00000
  Ho4 Ho 0.29905 0.59811 0.70872 1.00000
  Ho5 Ho 0.98277 0.96553 0.52618 1.00000
  Ho6 Ho 0.60892 0.21785 0.52405 1.00000
  Ho7 Ho 0.28137 0.56274 0.31019 1.00000
  Ho8 Ho 0.52235 0.04470 0.23625 1.00000
  Ho9 Ho 0.70095 0.40189 0.20872 1.00000
  Ho10 Ho 0.01723 0.03447 0.02618 1.00000
  Tm1 Tm 0.88652 0.77304 0.81981 1.00000
  Tm2 Tm 0.10993 0.21987 0.73641 1.00000
  Tm3 Tm 0.11348 0.22696 0.31981 1.00000
  Tm4 Tm 0.89007 0.78013 0.23641 1.00000
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