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Pr2Nd6Tm3Mg

Alexandria ALEX

Alex-ID: agm004651663 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd6Tm3Mg
Alex-ID
agm004651663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.71
ų
Cell a
6.2493
Å
Cell b
6.2493
Å
Cell c
11.8892
Å
α angle
95.04
°
β angle
95.04
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd6Tm3Mg
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%
Tm
3.00 · 25.0%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-53.0456
eV
Raw total energy
-53.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PrNd2 NdTm2 PrNdMg2 Nd

Computed at

2022-06-27 21:33:24.982586

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: agm004651663).

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 agm004651663
data_agm004651663
_cell_length_a     6.24927
_cell_length_b     6.24927
_cell_length_c     11.88916
_cell_angle_alpha  95.04171
_cell_angle_beta   95.04171
_cell_angle_gamma  120.03305
_cell_volume       395.70814
_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
  Pr1 Pr 0.33309 0.66691 0.00000 1.00000
  Pr2 Pr 0.66691 0.33309 0.00000 1.00000
  Nd1 Nd 0.91606 0.58574 0.74570 1.00000
  Nd2 Nd 0.75336 0.75336 0.25498 1.00000
  Nd3 Nd 0.08394 0.41426 0.25430 1.00000
  Nd4 Nd 0.58574 0.91606 0.74570 1.00000
  Nd5 Nd 0.24664 0.24664 0.74502 1.00000
  Nd6 Nd 0.41426 0.08394 0.25430 1.00000
  Tm1 Tm 0.16590 0.83410 0.50000 1.00000
  Tm2 Tm 0.83410 0.16590 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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