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Pr2Y6ErTm

Alexandria ALEX

Alex-ID: agm004978490 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr2Y6ErTm
Alex-ID
agm004978490
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.07
ų
Cell a
9.8015
Å
Cell b
8.7837
Å
Cell c
8.7837
Å
α angle
117.77
°
β angle
95.12
°
γ angle
95.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y6ErTm
Pr
4.00 · 20.0%
Y
12.00 · 60.0%
Er
2.00 · 10.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
0.1123
eV/atom
Corrected total energy
-112.5145
eV
Raw total energy
-112.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
28.0717
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Er2Tm Y5Er PrY2 ErTm2

Computed at

2022-08-06 01:07:21.836925

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: agm004978490).

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 agm004978490
data_agm004978490
_cell_length_a     9.80148
_cell_length_b     8.78367
_cell_length_c     8.78367
_cell_angle_alpha  117.76769
_cell_angle_beta   95.12255
_cell_angle_gamma  95.12255
_cell_volume       659.06656
_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 0.45546 0.80654 0.70623 1.00000
  Pr2 Pr 0.04454 0.29377 0.19346 1.00000
  Pr3 Pr 0.54454 0.19346 0.29377 1.00000
  Pr4 Pr 0.95546 0.70623 0.80654 1.00000
  Y1 Y 0.05725 0.12408 0.74548 1.00000
  Y2 Y 0.44275 0.25452 0.87592 1.00000
  Y3 Y 0.94275 0.87592 0.25452 1.00000
  Y4 Y 0.55725 0.74548 0.12408 1.00000
  Y5 Y 0.31228 0.98108 0.42278 1.00000
  Y6 Y 0.18772 0.57722 0.01892 1.00000
  Y7 Y 0.68772 0.01892 0.57722 1.00000
  Y8 Y 0.81228 0.42278 0.98108 1.00000
  Y9 Y 0.11749 0.70551 0.49778 1.00000
  Y10 Y 0.38251 0.50222 0.29449 1.00000
  Y11 Y 0.88251 0.29449 0.50222 1.00000
  Y12 Y 0.61749 0.49778 0.70551 1.00000
  Er1 Er 0.25000 0.98271 0.01729 1.00000
  Er2 Er 0.75000 0.01729 0.98271 1.00000
  Tm1 Tm 0.25000 0.40574 0.59426 1.00000
  Tm2 Tm 0.75000 0.59426 0.40574 1.00000
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