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Nd3Er(ThP3)2

Alexandria ALEX

Alex-ID: agm047230653 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Er(ThP3)2
Alex-ID
agm047230653
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.73
ų
Cell a
7.1512
Å
Cell b
7.1512
Å
Cell c
7.1565
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er(ThP3)2
Nd
3.00 · 25.0%
Er
1.00 · 8.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.5738
eV/atom
Corrected total energy
-85.0699
eV
Raw total energy
-85.0699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
2.2783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NdTh4P5 Er3ThP4 Nd2ThP3

Computed at

2025-04-01 15:47:00

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: agm047230653).

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 agm047230653
data_agm047230653
_cell_length_a     7.15115
_cell_length_b     7.15115
_cell_length_c     7.15654
_cell_angle_alpha  80.42703
_cell_angle_beta   99.57297
_cell_angle_gamma  59.95109
_cell_volume       298.72621
_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
  Nd1 Nd 0.16698 0.16698 0.50000 1.00000
  Nd2 Nd 0.83302 0.83302 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33349 0.33349 0.00000 1.00000
  Th2 Th 0.66651 0.66651 0.00000 1.00000
  P1 P 0.41012 0.91929 0.24232 1.00000
  P2 P 0.24827 0.75173 0.75664 1.00000
  P3 P 0.58988 0.08071 0.75768 1.00000
  P4 P 0.08071 0.58988 0.24232 1.00000
  P5 P 0.75173 0.24827 0.24336 1.00000
  P6 P 0.91929 0.41012 0.75768 1.00000
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