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Y5HoErTh2

Alexandria ALEX

Alex-ID: agm005176238 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Y5HoErTh2
Alex-ID
agm005176238
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
595.62
ų
Cell a
8.7423
Å
Cell b
8.7423
Å
Cell c
9.9473
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5HoErTh2
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3516
eV/atom
Formation energy
0.3402
eV/atom
Corrected total energy
-106.4797
eV
Raw total energy
-106.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6089
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Y5Er Y2Th HoErTh2 Ho2Th

Computed at

2023-01-19 17:22:48.301042

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: agm005176238).

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 agm005176238
data_agm005176238
_cell_length_a     8.74230
_cell_length_b     8.74230
_cell_length_c     9.94727
_cell_angle_alpha  116.06764
_cell_angle_beta   116.06764
_cell_angle_gamma  90.00000
_cell_volume       595.61845
_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
  Y1 Y 0.92897 0.42897 0.27977 1.00000
  Y2 Y 0.64920 0.14920 0.72023 1.00000
  Y3 Y 0.07103 0.57103 0.72023 1.00000
  Y4 Y 0.14920 0.07103 0.72023 1.00000
  Y5 Y 0.57103 0.64920 0.72023 1.00000
  Y6 Y 0.85080 0.92897 0.27977 1.00000
  Y7 Y 0.42897 0.35080 0.27977 1.00000
  Y8 Y 0.35080 0.85080 0.27977 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11926 0.38074 0.00000 1.00000
  Th2 Th 0.61926 0.11926 0.00000 1.00000
  Th3 Th 0.38074 0.88074 1.00000 1.00000
  Th4 Th 0.88074 0.61926 0.00000 1.00000
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