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Pr4Er11Tm9

Alexandria ALEX

Alex-ID: agm005751693 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr4Er11Tm9
Alex-ID
agm005751693
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
750.48
ų
Cell a
3.5041
Å
Cell b
14.6393
Å
Cell c
14.6393
Å
α angle
92.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er11Tm9
Pr
4.00 · 16.7%
Er
11.00 · 45.8%
Tm
9.00 · 37.5%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
0.0618
eV/atom
Corrected total energy
-108.0879
eV
Raw total energy
-108.0879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
34.4067
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A4B9C11_10_spg65

Decomposition

Er2Tm ErTm2 Pr

Computed at

2023-07-11 06:35:03.811663

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: agm005751693).

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 agm005751693
data_agm005751693
_cell_length_a     3.50414
_cell_length_b     14.63927
_cell_length_c     14.63927
_cell_angle_alpha  92.05040
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       750.48445
_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 0.50000 0.54719 0.72143 1.00000
  Pr2 Pr 0.50000 0.45281 0.27857 1.00000
  Pr3 Pr 0.50000 0.72143 0.54719 1.00000
  Pr4 Pr 0.50000 0.27857 0.45281 1.00000
  Er1 Er 0.00000 0.58596 0.92332 1.00000
  Er2 Er 0.00000 0.41404 0.07668 1.00000
  Er3 Er 0.00000 0.92332 0.58596 1.00000
  Er4 Er 0.00000 0.07668 0.41404 1.00000
  Er5 Er 0.00000 0.66074 0.33926 1.00000
  Er6 Er 0.00000 0.33926 0.66074 1.00000
  Er7 Er 0.00000 0.83206 0.16794 1.00000
  Er8 Er 0.00000 0.16794 0.83206 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.75922 0.75922 1.00000
  Er11 Er 0.00000 0.24078 0.24078 1.00000
  Tm1 Tm 0.50000 0.62489 0.12793 1.00000
  Tm2 Tm 0.50000 0.37511 0.87207 1.00000
  Tm3 Tm 0.50000 0.12793 0.62489 1.00000
  Tm4 Tm 0.50000 0.87207 0.37511 1.00000
  Tm5 Tm 0.50000 0.79439 0.96342 1.00000
  Tm6 Tm 0.50000 0.20561 0.03658 1.00000
  Tm7 Tm 0.50000 0.96342 0.79439 1.00000
  Tm8 Tm 0.50000 0.03658 0.20561 1.00000
  Tm9 Tm 0.50000 0.50000 0.50000 1.00000
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