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DyEr2Tm5Th

Alexandria ALEX

Alex-ID: agm005167185 · Space group: Cmc2_1 (#36)

Basic Information

Formula
DyEr2Tm5Th
Alex-ID
agm005167185
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
573.30
ų
Cell a
5.6202
Å
Cell b
10.9915
Å
Cell c
9.5980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2Tm5Th
Dy
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
0.1699
eV/atom
Corrected total energy
-83.9612
eV
Raw total energy
-83.9612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
25.9329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

ErTmTh2 Dy5Tm Er2Th ErTm5

Computed at

2023-01-20 12:25:45.389398

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: agm005167185).

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 agm005167185
data_agm005167185
_cell_length_a     5.62021
_cell_length_b     10.99146
_cell_length_c     9.59801
_cell_angle_alpha  89.99662
_cell_angle_beta   90.00000
_cell_angle_gamma  104.77562
_cell_volume       573.30477
_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 0.80868 0.61725 0.51813 1.00000
  Dy2 Dy 0.19125 0.38260 0.01820 1.00000
  Er1 Er 0.88570 0.77114 0.82800 1.00000
  Er2 Er 0.13065 0.26174 0.71020 1.00000
  Er3 Er 0.11434 0.22896 0.32812 1.00000
  Er4 Er 0.86922 0.73799 0.21007 1.00000
  Tm1 Tm 0.39738 0.79454 0.04016 1.00000
  Tm2 Tm 0.73016 0.46024 0.82720 1.00000
  Tm3 Tm 0.46924 0.93896 0.74066 1.00000
  Tm4 Tm 0.30577 0.61142 0.71828 1.00000
  Tm5 Tm 0.98543 0.97150 0.51914 1.00000
  Tm6 Tm 0.60274 0.20571 0.54017 1.00000
  Tm7 Tm 0.26979 0.53966 0.32716 1.00000
  Tm8 Tm 0.53088 0.06128 0.24084 1.00000
  Tm9 Tm 0.69417 0.38848 0.21823 1.00000
  Tm10 Tm 0.01463 0.02862 0.01959 1.00000
  Th1 Th 0.59494 0.18968 0.92195 1.00000
  Th2 Th 0.40503 0.81023 0.42182 1.00000
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