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Dy4Er3Tm4

Alexandria ALEX

Alex-ID: agm005698658 · Space group: Immm (#71)

Basic Information

Formula
Dy4Er3Tm4
Alex-ID
agm005698658
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.27
ų
Cell a
3.5029
Å
Cell b
11.0404
Å
Cell c
10.6850
Å
α angle
121.11
°
β angle
99.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er3Tm4
Dy
4.00 · 36.4%
Er
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-47.9403
eV
Raw total energy
-47.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

ErTm2 Dy7Er2 ErTm5

Computed at

2023-06-29 21:21:13.717342

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: agm005698658).

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 agm005698658
data_agm005698658
_cell_length_a     3.50292
_cell_length_b     11.04041
_cell_length_c     10.68499
_cell_angle_alpha  121.10675
_cell_angle_beta   99.42848
_cell_angle_gamma  90.00001
_cell_volume       347.27179
_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 0.78087 0.28088 0.56176 1.00000
  Dy2 Dy 0.21913 0.71912 0.43824 1.00000
  Dy3 Dy 0.50000 0.79427 1.00000 1.00000
  Dy4 Dy 0.50000 0.20573 0.00000 1.00000
  Er1 Er 0.89048 0.89049 0.78097 1.00000
  Er2 Er 0.10952 0.10951 0.21903 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.67068 0.42828 0.34130 1.00000
  Tm2 Tm 0.32932 0.08698 0.65870 1.00000
  Tm3 Tm 0.32932 0.57172 0.65870 1.00000
  Tm4 Tm 0.67068 0.91302 0.34130 1.00000
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