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Nd3(Th4Mn)2

Alexandria ALEX

Alex-ID: agm011836089 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(Th4Mn)2
Alex-ID
agm011836089
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.78
ų
Cell a
6.8012
Å
Cell b
7.2214
Å
Cell c
8.9636
Å
α angle
110.39
°
β angle
96.07
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Th4Mn)2
Nd
3.00 · 23.1%
Th
8.00 · 61.5%
Mn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
0.1295
eV/atom
Corrected total energy
-90.3518
eV
Raw total energy
-90.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_449_spg2

Decomposition

Nd Th Mn

Computed at

2024-06-24 11:46:00.128843

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: agm011836089).

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 agm011836089
data_agm011836089
_cell_length_a     6.80121
_cell_length_b     7.22140
_cell_length_c     8.96363
_cell_angle_alpha  110.38973
_cell_angle_beta   96.07388
_cell_angle_gamma  102.55363
_cell_volume       394.78430
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.12461 0.28845 0.25909 1.00000
  Nd3 Nd 0.87539 0.71155 0.74091 1.00000
  Th1 Th 0.45354 0.76102 0.48417 1.00000
  Th2 Th 0.54646 0.23898 0.51583 1.00000
  Th3 Th 0.87874 0.24632 0.86831 1.00000
  Th4 Th 0.12126 0.75368 0.13169 1.00000
  Th5 Th 0.67504 0.45096 0.23078 1.00000
  Th6 Th 0.35257 0.10990 0.87467 1.00000
  Th7 Th 0.64743 0.89010 0.12533 1.00000
  Th8 Th 0.32496 0.54904 0.76922 1.00000
  Mn1 Mn 0.67451 0.50536 0.92944 1.00000
  Mn2 Mn 0.32549 0.49464 0.07056 1.00000
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