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Pr6Ho7Tm16

Alexandria ALEX

Alex-ID: agm005723099 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr6Ho7Tm16
Alex-ID
agm005723099
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
970.60
ų
Cell a
11.1135
Å
Cell b
11.1135
Å
Cell c
11.1135
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ho7Tm16
Pr
6.00 · 20.7%
Ho
7.00 · 24.1%
Tm
16.00 · 55.2%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
0.2433
eV/atom
Corrected total energy
-125.2410
eV
Raw total energy
-125.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.3852
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A6B7C16_1_spg225

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2023-07-01 04:55:34.749220

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: agm005723099).

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 agm005723099
data_agm005723099
_cell_length_a     11.11353
_cell_length_b     11.11353
_cell_length_c     11.11353
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       970.60107
_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
  Pr1 Pr 0.26916 0.73084 0.26916 1.00000
  Pr2 Pr 0.73084 0.26916 0.73084 1.00000
  Pr3 Pr 0.73084 0.26916 0.26916 1.00000
  Pr4 Pr 0.26916 0.73084 0.73084 1.00000
  Pr5 Pr 0.73084 0.73084 0.26916 1.00000
  Pr6 Pr 0.26916 0.26916 0.73084 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
  Ho6 Ho 0.00000 0.00000 0.50000 1.00000
  Ho7 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.87245 0.87245 0.38266 1.00000
  Tm2 Tm 0.87245 0.87245 0.87245 1.00000
  Tm3 Tm 0.87245 0.38266 0.87245 1.00000
  Tm4 Tm 0.38266 0.87245 0.87245 1.00000
  Tm5 Tm 0.12755 0.12755 0.12755 1.00000
  Tm6 Tm 0.12755 0.12755 0.61734 1.00000
  Tm7 Tm 0.12755 0.61734 0.12755 1.00000
  Tm8 Tm 0.61734 0.12755 0.12755 1.00000
  Tm9 Tm 0.65058 0.65058 0.04827 1.00000
  Tm10 Tm 0.65058 0.65058 0.65058 1.00000
  Tm11 Tm 0.65058 0.04827 0.65058 1.00000
  Tm12 Tm 0.04827 0.65058 0.65058 1.00000
  Tm13 Tm 0.34942 0.34942 0.34942 1.00000
  Tm14 Tm 0.34942 0.34942 0.95173 1.00000
  Tm15 Tm 0.34942 0.95173 0.34942 1.00000
  Tm16 Tm 0.95173 0.34942 0.34942 1.00000
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