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Pm2Ho3Tl

Alexandria ALEX

Alex-ID: agm005811751 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Ho3Tl
Alex-ID
agm005811751
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.82
ų
Cell a
4.9183
Å
Cell b
4.8739
Å
Cell c
8.0064
Å
α angle
107.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho3Tl
Pm
2.00 · 33.3%
Ho
3.00 · 50.0%
Tl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-26.1884
eV
Raw total energy
-26.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Pm3Ho2Tl3 Pm3Ho5 Pm2Ho7

Computed at

2023-08-24 04:59:33.304100

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: agm005811751).

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 agm005811751
data_agm005811751
_cell_length_a     4.91835
_cell_length_b     4.87395
_cell_length_c     8.00643
_cell_angle_alpha  107.72068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.82163
_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
  Pm1 Pm 0.00000 0.66219 0.32439 1.00000
  Pm2 Pm 0.00000 0.33781 0.67561 1.00000
  Ho1 Ho 0.50000 0.16619 0.33237 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.83381 0.66763 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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