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PrErTm5Th2

Alexandria ALEX

Alex-ID: agm005177616 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PrErTm5Th2
Alex-ID
agm005177616
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
589.06
ų
Cell a
8.8909
Å
Cell b
8.8909
Å
Cell c
9.7496
Å
α angle
117.13
°
β angle
117.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErTm5Th2
Pr
2.00 · 11.1%
Er
2.00 · 11.1%
Tm
10.00 · 55.6%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
0.3415
eV/atom
Corrected total energy
-86.9506
eV
Raw total energy
-86.9506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6650
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

ErTmTh2 ErTm5 Pr Tm2Th

Computed at

2023-01-19 13:54:32.613925

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: agm005177616).

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 agm005177616
data_agm005177616
_cell_length_a     8.89094
_cell_length_b     8.89094
_cell_length_c     9.74956
_cell_angle_alpha  117.12714
_cell_angle_beta   117.12714
_cell_angle_gamma  90.00000
_cell_volume       589.05666
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.93002 0.43002 0.27346 1.00000
  Tm2 Tm 0.65656 0.15656 0.72654 1.00000
  Tm3 Tm 0.06998 0.56998 0.72654 1.00000
  Tm4 Tm 0.15656 0.06998 0.72654 1.00000
  Tm5 Tm 0.56998 0.65656 0.72654 1.00000
  Tm6 Tm 0.84344 0.93002 0.27346 1.00000
  Tm7 Tm 0.43002 0.34344 0.27346 1.00000
  Tm8 Tm 0.34344 0.84344 0.27346 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11807 0.38193 0.00000 1.00000
  Th2 Th 0.61807 0.11807 0.00000 1.00000
  Th3 Th 0.38193 0.88193 1.00000 1.00000
  Th4 Th 0.88193 0.61807 0.00000 1.00000
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