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Pr8Er3Tm2

Alexandria ALEX

Alex-ID: agm003357232 · Space group: Cmmm (#65)

Basic Information

Formula
Pr8Er3Tm2
Alex-ID
agm003357232
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
456.06
ų
Cell a
5.7617
Å
Cell b
7.7767
Å
Cell c
10.8957
Å
α angle
110.91
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Er3Tm2
Pr
8.00 · 61.5%
Er
3.00 · 23.1%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.2000
eV/atom
Corrected total energy
-58.3027
eV
Raw total energy
-58.3027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.6264
Total magnetisation
-0.0080
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Er2Tm ErTm2 Pr

Computed at

2022-02-03 10:15:42.984454

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: agm003357232).

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 agm003357232
data_agm003357232
_cell_length_a     5.76174
_cell_length_b     7.77668
_cell_length_c     10.89571
_cell_angle_alpha  110.90802
_cell_angle_beta   90.03108
_cell_angle_gamma  90.00000
_cell_volume       456.05984
_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 0.00110 0.67478 0.34955 1.00000
  Pr2 Pr 0.99890 0.32522 0.65045 1.00000
  Pr3 Pr 0.99946 0.12994 0.25987 1.00000
  Pr4 Pr 0.00054 0.87006 0.74013 1.00000
  Pr5 Pr 0.49968 0.59766 0.78787 1.00000
  Pr6 Pr 0.49968 0.19021 0.78787 1.00000
  Pr7 Pr 0.50032 0.80979 0.21213 1.00000
  Pr8 Pr 0.50032 0.40234 0.21213 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 1.00000 0.28625 1.00000 1.00000
  Er3 Er 0.00000 0.71375 0.00000 1.00000
  Tm1 Tm 0.49866 0.23899 0.47797 1.00000
  Tm2 Tm 0.50134 0.76101 0.52203 1.00000
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