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Pm6PrTm3

Alexandria ALEX

Alex-ID: agm003570481 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm6PrTm3
Alex-ID
agm003570481
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
667.54
ų
Cell a
6.3123
Å
Cell b
11.0783
Å
Cell c
11.0783
Å
α angle
120.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrTm3
Pm
12.00 · 60.0%
Pr
2.00 · 10.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-90.4493
eV
Raw total energy
-90.4493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
29.0184
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Pm Pm2Pr PmTm2

Computed at

2022-04-01 04:59:10.434651

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: agm003570481).

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 agm003570481
data_agm003570481
_cell_length_a     6.31234
_cell_length_b     11.07828
_cell_length_c     11.07828
_cell_angle_alpha  120.49541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       667.53753
_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 0.04723 0.70868 0.62740 1.00000
  Pm2 Pm 0.54723 0.62740 0.70868 1.00000
  Pm3 Pm 0.36989 0.52603 0.94431 1.00000
  Pm4 Pm 0.86989 0.94431 0.52603 1.00000
  Pm5 Pm 0.37836 0.96308 0.03692 1.00000
  Pm6 Pm 0.64678 0.28189 0.71811 1.00000
  Pm7 Pm 0.14678 0.71811 0.28189 1.00000
  Pm8 Pm 0.87836 0.03692 0.96308 1.00000
  Pm9 Pm 0.36989 0.05569 0.47397 1.00000
  Pm10 Pm 0.86989 0.47397 0.05569 1.00000
  Pm11 Pm 0.04723 0.37260 0.29132 1.00000
  Pm12 Pm 0.54723 0.29132 0.37260 1.00000
  Pr1 Pr 0.11035 0.19476 0.80524 1.00000
  Pr2 Pr 0.61035 0.80524 0.19476 1.00000
  Tm1 Tm 0.46357 0.94169 0.71221 1.00000
  Tm2 Tm 0.96357 0.71221 0.94169 1.00000
  Tm3 Tm 0.08847 0.38461 0.61539 1.00000
  Tm4 Tm 0.58847 0.61539 0.38461 1.00000
  Tm5 Tm 0.96357 0.05831 0.28779 1.00000
  Tm6 Tm 0.46357 0.28779 0.05831 1.00000
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