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DyEr2(TmP2)3

Alexandria ALEX

Alex-ID: agm050784352 · Space group: C2/m (#12)

Basic Information

Formula
DyEr2(TmP2)3
Alex-ID
agm050784352
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.44
ų
Cell a
6.8673
Å
Cell b
6.8673
Å
Cell c
6.8658
Å
α angle
80.42
°
β angle
80.42
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2(TmP2)3
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.6092
eV/atom
Corrected total energy
-78.9138
eV
Raw total energy
-78.9138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4804
eV
DOS at Fermi level
1.8034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ErTmP2 Dy3ErP4 ErTm3P4

Computed at

2024-11-13 10:52:26.621263

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: agm050784352).

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 agm050784352
data_agm050784352
_cell_length_a     6.86726
_cell_length_b     6.86726
_cell_length_c     6.86580
_cell_angle_alpha  80.41736
_cell_angle_beta   80.41736
_cell_angle_gamma  119.99016
_cell_volume       264.44027
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66672 0.33328 0.00000 1.00000
  Er2 Er 0.33328 0.66672 0.00000 1.00000
  Tm1 Tm 0.83356 0.16644 0.50000 1.00000
  Tm2 Tm 0.16644 0.83356 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  P1 P 0.58132 0.91599 0.25209 1.00000
  P2 P 0.74939 0.74939 0.74794 1.00000
  P3 P 0.41868 0.08401 0.74791 1.00000
  P4 P 0.91599 0.58132 0.25209 1.00000
  P5 P 0.25061 0.25061 0.25206 1.00000
  P6 P 0.08401 0.41868 0.74791 1.00000
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