Pm(PrTm6)2

Alexandria ALEX

Alex-ID: agm005806247 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Pm(PrTm6)2

Alex-ID

agm005806247

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

949.53

Å³

Cell a

6.5788

Cell b

6.5788

Cell c

24.8181

α angle

96.60

β angle

83.40

γ angle

64.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(PrTm6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1171

eV/atom

Formation energy

0.1144

eV/atom

Corrected total energy

-132.5221

Raw total energy

-132.5220

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0041

DOS at Fermi level

44.8652

Total magnetisation

0.0019

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

PmTm8 PrTm2

Computed at

2023-07-20 06:36:20.178143

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: agm005806247).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005806247
data_agm005806247
_cell_length_a     6.57878
_cell_length_b     6.57878
_cell_length_c     24.81814
_cell_angle_alpha  96.60239
_cell_angle_beta   83.39799
_cell_angle_gamma  64.83130
_cell_volume       949.53443
_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 0.50013 0.99987 0.99991 1.00000
  Pm2 Pm 0.99987 0.50013 0.00009 1.00000
  Pr1 Pr 0.54583 0.95417 0.27341 1.00000
  Pr2 Pr 0.04561 0.45439 0.27341 1.00000
  Pr3 Pr 0.95417 0.54583 0.72659 1.00000
  Pr4 Pr 0.45439 0.04561 0.72659 1.00000
  Tm1 Tm 0.40007 0.59966 0.79884 1.00000
  Tm2 Tm 0.90033 0.09993 0.79884 1.00000
  Tm3 Tm 0.60025 0.89975 0.86377 1.00000
  Tm4 Tm 0.05550 0.94449 0.92450 1.00000
  Tm5 Tm 0.00104 0.99919 0.33284 1.00000
  Tm6 Tm 0.44450 0.55551 0.07550 1.00000
  Tm7 Tm 0.83420 0.16623 0.55392 1.00000
  Tm8 Tm 0.50082 0.49896 0.33284 1.00000
  Tm9 Tm 0.10012 0.39988 0.86394 1.00000
  Tm10 Tm 0.89975 0.60025 0.13623 1.00000
  Tm11 Tm 0.32216 0.17783 0.56987 1.00000
  Tm12 Tm 0.66580 0.33377 0.44608 1.00000
  Tm13 Tm 0.99918 0.00104 0.66716 1.00000
  Tm14 Tm 0.17784 0.32217 0.43013 1.00000
  Tm15 Tm 0.39988 0.10012 0.13606 1.00000
  Tm16 Tm 0.67847 0.82154 0.42985 1.00000
  Tm17 Tm 0.82153 0.67846 0.57015 1.00000
  Tm18 Tm 0.09993 0.90034 0.20116 1.00000
  Tm19 Tm 0.33376 0.66579 0.55392 1.00000
  Tm20 Tm 0.49896 0.50081 0.66716 1.00000
  Tm21 Tm 0.55551 0.44450 0.92450 1.00000
  Tm22 Tm 0.59967 0.40007 0.20116 1.00000
  Tm23 Tm 0.16624 0.83421 0.44608 1.00000
  Tm24 Tm 0.94449 0.05550 0.07550 1.00000

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