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Pm6NdTm2Sc

Alexandria ALEX

Alex-ID: agm004980225 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pm6NdTm2Sc
Alex-ID
agm004980225
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
657.48
ų
Cell a
9.3616
Å
Cell b
8.8727
Å
Cell c
8.8727
Å
α angle
116.33
°
β angle
92.92
°
γ angle
92.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NdTm2Sc
Pm
12.00 · 60.0%
Nd
2.00 · 10.0%
Tm
4.00 · 20.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-94.5658
eV
Raw total energy
-94.5658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
29.6219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Pm Pm2Nd Sc PmTm2

Computed at

2022-08-02 10:59:27.024642

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: agm004980225).

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 agm004980225
data_agm004980225
_cell_length_a     9.36162
_cell_length_b     8.87275
_cell_length_c     8.87275
_cell_angle_alpha  116.32529
_cell_angle_beta   92.92048
_cell_angle_gamma  92.92048
_cell_volume       657.47765
_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 0.05335 0.11813 0.76611 1.00000
  Pm2 Pm 0.44665 0.23389 0.88187 1.00000
  Pm3 Pm 0.94665 0.88187 0.23389 1.00000
  Pm4 Pm 0.55335 0.76611 0.11813 1.00000
  Pm5 Pm 0.30883 0.01060 0.44762 1.00000
  Pm6 Pm 0.19117 0.55238 0.98940 1.00000
  Pm7 Pm 0.69117 0.98940 0.55238 1.00000
  Pm8 Pm 0.80883 0.44762 0.01060 1.00000
  Pm9 Pm 0.11131 0.70745 0.47951 1.00000
  Pm10 Pm 0.38869 0.52049 0.29255 1.00000
  Pm11 Pm 0.88869 0.29255 0.52049 1.00000
  Pm12 Pm 0.61131 0.47951 0.70745 1.00000
  Nd1 Nd 0.25000 0.96971 0.03029 1.00000
  Nd2 Nd 0.75000 0.03029 0.96971 1.00000
  Tm1 Tm 0.44729 0.79223 0.69523 1.00000
  Tm2 Tm 0.05271 0.30477 0.20777 1.00000
  Tm3 Tm 0.55271 0.20777 0.30477 1.00000
  Tm4 Tm 0.94729 0.69523 0.79223 1.00000
  Sc1 Sc 0.25000 0.41947 0.58053 1.00000
  Sc2 Sc 0.75000 0.58053 0.41947 1.00000
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