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Pm3PrTm8

Alexandria ALEX

Alex-ID: agm005960362 · Space group: Immm (#71)

Basic Information

Formula
Pm3PrTm8
Alex-ID
agm005960362
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.21
ų
Cell a
8.6255
Å
Cell b
8.6255
Å
Cell c
8.6255
Å
α angle
97.59
°
β angle
98.08
°
γ angle
136.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrTm8
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.2962
eV/atom
Corrected total energy
-51.2535
eV
Raw total energy
-51.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.8730
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

PrTm2 PmTm2

Computed at

2023-09-09 10:31:50.660287

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: agm005960362).

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 agm005960362
data_agm005960362
_cell_length_a     8.62550
_cell_length_b     8.62550
_cell_length_c     8.62549
_cell_angle_alpha  97.58743
_cell_angle_beta   98.07611
_cell_angle_gamma  136.67495
_cell_volume       409.21212
_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 0.50000 0.75178 0.25178 1.00000
  Pm2 Pm 0.50000 0.24822 0.74822 1.00000
  Pm3 Pm 0.99999 0.49999 0.50000 1.00000
  Pr1 Pr 0.99999 0.99999 0.00000 1.00000
  Tm1 Tm 0.50123 0.24929 0.25193 1.00000
  Tm2 Tm 0.49877 0.75071 0.74805 1.00000
  Tm3 Tm 0.00266 0.75072 0.25195 1.00000
  Tm4 Tm 0.99736 0.24930 0.74807 1.00000
  Tm5 Tm 0.17191 0.25016 0.42234 1.00000
  Tm6 Tm 0.82809 0.25043 0.07825 1.00000
  Tm7 Tm 0.17218 0.74984 0.92175 1.00000
  Tm8 Tm 0.82782 0.74957 0.57766 1.00000
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