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Pm2PrTm8

Alexandria ALEX

Alex-ID: agm005993711 · Space group: Immm (#71)

Basic Information

Formula
Pm2PrTm8
Alex-ID
agm005993711
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.45
ų
Cell a
5.4528
Å
Cell b
8.0335
Å
Cell c
9.3772
Å
α angle
115.36
°
β angle
106.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrTm8
Pm
2.00 · 18.2%
Pr
1.00 · 9.1%
Tm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.1154
eV/atom
Corrected total energy
-48.7876
eV
Raw total energy
-48.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1522_spg12

Decomposition

PmTm8 PrTm2 PmTm2

Computed at

2023-09-29 17:12:11

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: agm005993711).

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 agm005993711
data_agm005993711
_cell_length_a     5.45282
_cell_length_b     8.03353
_cell_length_c     9.37721
_cell_angle_alpha  115.36062
_cell_angle_beta   106.90277
_cell_angle_gamma  90.00000
_cell_volume       351.44777
_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 0.19996 0.69992 0.39991 1.00000
  Pm2 Pm 0.80004 0.30008 0.60009 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.63988 0.84743 0.27976 1.00000
  Tm2 Tm 0.36013 0.56772 0.72026 1.00000
  Tm3 Tm 0.16165 0.16165 0.32330 1.00000
  Tm4 Tm 1.00000 0.29366 0.99999 1.00000
  Tm5 Tm 0.83835 0.83835 0.67670 1.00000
  Tm6 Tm 0.63987 0.43228 0.27974 1.00000
  Tm7 Tm 0.36012 0.15257 0.72024 1.00000
  Tm8 Tm 0.00000 0.70634 0.00001 1.00000
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