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Pr7Er3Tm

Alexandria ALEX

Alex-ID: agm005980296 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr7Er3Tm
Alex-ID
agm005980296
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
792.77
ų
Cell a
10.3516
Å
Cell b
10.3561
Å
Cell c
12.7338
Å
α angle
115.09
°
β angle
64.87
°
γ angle
139.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er3Tm
Pr
14.00 · 63.6%
Er
6.00 · 27.3%
Tm
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.1890
eV/atom
Corrected total energy
-99.1372
eV
Raw total energy
-99.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
32.8248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_304_spg15

Decomposition

Er2Tm Er5Tm Pr

Computed at

2023-08-14 04:15:16.538272

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: agm005980296).

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 agm005980296
data_agm005980296
_cell_length_a     10.35163
_cell_length_b     10.35609
_cell_length_c     12.73383
_cell_angle_alpha  115.08510
_cell_angle_beta   64.86648
_cell_angle_gamma  139.36584
_cell_volume       792.76834
_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 0.16156 0.84766 0.22828 1.00000
  Pr2 Pr 0.15135 0.83742 0.72799 1.00000
  Pr3 Pr 0.08946 0.41904 0.52284 1.00000
  Pr4 Pr 0.08581 0.42062 0.02766 1.00000
  Pr5 Pr 0.58135 0.91070 0.02252 1.00000
  Pr6 Pr 0.57970 0.91433 0.52734 1.00000
  Pr7 Pr 0.30261 0.30278 0.75006 1.00000
  Pr8 Pr 0.69718 0.69689 0.24975 1.00000
  Pr9 Pr 0.41863 0.08963 0.97772 1.00000
  Pr10 Pr 0.42029 0.08555 0.47248 1.00000
  Pr11 Pr 0.91456 0.57977 0.97242 1.00000
  Pr12 Pr 0.91032 0.58080 0.47734 1.00000
  Pr13 Pr 0.84949 0.16259 0.27184 1.00000
  Pr14 Pr 0.83857 0.15327 0.77210 1.00000
  Er1 Er 0.32477 0.66964 0.77298 1.00000
  Er2 Er 0.99977 0.99976 0.99966 1.00000
  Er3 Er 0.99924 0.99937 0.50035 1.00000
  Er4 Er 0.33218 0.67728 0.27311 1.00000
  Er5 Er 0.66790 0.32300 0.72699 1.00000
  Er6 Er 0.67604 0.33071 0.22689 1.00000
  Tm1 Tm 0.49979 0.49992 0.99998 1.00000
  Tm2 Tm 0.49944 0.49928 0.49972 1.00000
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