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Pm3Nd2ThP6

Alexandria ALEX

Alex-ID: agm040798528 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd2ThP6
Alex-ID
agm040798528
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.38
ų
Cell a
7.1814
Å
Cell b
7.1814
Å
Cell c
7.1781
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2ThP6
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.5771
eV/atom
Corrected total energy
-82.6034
eV
Raw total energy
-82.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm5ThP6 Nd5ThP6

Computed at

2024-12-23 09:30:14

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: agm040798528).

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 agm040798528
data_agm040798528
_cell_length_a     7.18136
_cell_length_b     7.18136
_cell_length_c     7.17810
_cell_angle_alpha  80.39100
_cell_angle_beta   99.60900
_cell_angle_gamma  60.05127
_cell_volume       302.38470
_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 0.16757 0.16757 0.50000 1.00000
  Pm2 Pm 0.83243 0.83243 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33372 0.33372 0.00000 1.00000
  Nd2 Nd 0.66628 0.66628 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41304 0.91668 0.25037 1.00000
  P2 P 0.24607 0.75393 0.75002 1.00000
  P3 P 0.58696 0.08332 0.74963 1.00000
  P4 P 0.08332 0.58696 0.25037 1.00000
  P5 P 0.75393 0.24607 0.24998 1.00000
  P6 P 0.91668 0.41304 0.74963 1.00000
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