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Pm2HoTm12

Alexandria ALEX

Alex-ID: agm005809107 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2HoTm12
Alex-ID
agm005809107
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
933.64
ų
Cell a
6.5767
Å
Cell b
6.5767
Å
Cell c
24.3651
Å
α angle
96.75
°
β angle
83.25
°
γ angle
65.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoTm12
Pm
4.00 · 13.3%
Ho
2.00 · 6.7%
Tm
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-132.2503
eV
Raw total energy
-132.2503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
51.5858
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

AB2C12_75_spg65

Decomposition

HoTm15 HoTm5 PmTm2

Computed at

2023-07-17 18:01:44.670307

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: agm005809107).

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 agm005809107
data_agm005809107
_cell_length_a     6.57672
_cell_length_b     6.57672
_cell_length_c     24.36505
_cell_angle_alpha  96.74568
_cell_angle_beta   83.25411
_cell_angle_gamma  65.19676
_cell_volume       933.63539
_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 0.53877 0.96123 0.28036 1.00000
  Pm2 Pm 0.03942 0.46058 0.27985 1.00000
  Pm3 Pm 0.96123 0.53877 0.71964 1.00000
  Pm4 Pm 0.46058 0.03942 0.72015 1.00000
  Ho1 Ho 0.49988 0.00012 0.00001 1.00000
  Ho2 Ho 0.00012 0.49988 0.99999 1.00000
  Tm1 Tm 0.39373 0.60622 0.80875 1.00000
  Tm2 Tm 0.89378 0.10627 0.80875 1.00000
  Tm3 Tm 0.85099 0.64901 0.86549 1.00000
  Tm4 Tm 0.04908 0.95019 0.93385 1.00000
  Tm5 Tm 0.00178 0.99798 0.33014 1.00000
  Tm6 Tm 0.45092 0.54981 0.06615 1.00000
  Tm7 Tm 0.83445 0.16663 0.55495 1.00000
  Tm8 Tm 0.50202 0.49822 0.33014 1.00000
  Tm9 Tm 0.35065 0.14935 0.86597 1.00000
  Tm10 Tm 0.64901 0.85099 0.13451 1.00000
  Tm11 Tm 0.32192 0.17809 0.57169 1.00000
  Tm12 Tm 0.66555 0.33337 0.44505 1.00000
  Tm13 Tm 0.99798 0.00178 0.66986 1.00000
  Tm14 Tm 0.17808 0.32191 0.42831 1.00000
  Tm15 Tm 0.14935 0.35065 0.13403 1.00000
  Tm16 Tm 0.67936 0.82063 0.42798 1.00000
  Tm17 Tm 0.82064 0.67937 0.57202 1.00000
  Tm18 Tm 0.10627 0.89378 0.19125 1.00000
  Tm19 Tm 0.33338 0.66556 0.55495 1.00000
  Tm20 Tm 0.49822 0.50202 0.66986 1.00000
  Tm21 Tm 0.54981 0.45092 0.93385 1.00000
  Tm22 Tm 0.60622 0.39373 0.19125 1.00000
  Tm23 Tm 0.16662 0.83444 0.44505 1.00000
  Tm24 Tm 0.95019 0.04908 0.06615 1.00000
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