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Ho3Er2ThP6

Alexandria ALEX

Alex-ID: agm035404029 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Er2ThP6
Alex-ID
agm035404029
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.98
ų
Cell a
8.9636
Å
Cell b
8.9636
Å
Cell c
8.0201
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er2ThP6
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.6103
eV/atom
Corrected total energy
-82.0666
eV
Raw total energy
-82.0666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Er5ThP6 Ho5ThP6

Computed at

2025-01-19 03:21:22

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: agm035404029).

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 agm035404029
data_agm035404029
_cell_length_a     8.96364
_cell_length_b     8.96364
_cell_length_c     8.02005
_cell_angle_alpha  77.02833
_cell_angle_beta   102.97167
_cell_angle_gamma  154.09246
_cell_volume       273.97510
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.16745 0.83255 0.33045 1.00000
  Ho3 Ho 0.83255 0.16745 0.66955 1.00000
  Er1 Er 0.16886 0.83114 0.83723 1.00000
  Er2 Er 0.83114 0.16886 0.16277 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.66841 0.33159 0.58483 1.00000
  P2 P 0.33332 0.66668 0.91759 1.00000
  P3 P 0.33159 0.66841 0.41517 1.00000
  P4 P 0.99923 0.00077 0.24373 1.00000
  P5 P 0.00077 0.99923 0.75627 1.00000
  P6 P 0.66668 0.33332 0.08241 1.00000
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