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Ho3Tm2UP6

Alexandria ALEX

Alex-ID: agm040463078 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tm2UP6
Alex-ID
agm040463078
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.53
ų
Cell a
6.8508
Å
Cell b
6.8508
Å
Cell c
6.8518
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm2UP6
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.5055
eV/atom
Corrected total energy
-84.4921
eV
Raw total energy
-84.4921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
8.4365
Total magnetisation
1.7174
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

Tm4UP5 Ho4UP5 HoTm3P4

Computed at

2025-02-22 00:48:53

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: agm040463078).

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 agm040463078
data_agm040463078
_cell_length_a     6.85085
_cell_length_b     6.85085
_cell_length_c     6.85179
_cell_angle_alpha  80.41839
_cell_angle_beta   99.58161
_cell_angle_gamma  59.97332
_cell_volume       262.52937
_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 0.16814 0.16814 0.00000 1.00000
  Ho2 Ho 0.83186 0.83186 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.33350 0.33350 0.50000 1.00000
  Tm2 Tm 0.66650 0.66650 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41008 0.91826 0.74540 1.00000
  P2 P 0.24645 0.75355 0.25609 1.00000
  P3 P 0.58992 0.08174 0.25460 1.00000
  P4 P 0.08174 0.58992 0.74540 1.00000
  P5 P 0.75355 0.24645 0.74391 1.00000
  P6 P 0.91826 0.41008 0.25460 1.00000
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