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Nd3Tm2Th

Alexandria ALEX

Alex-ID: agm005589840 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Tm2Th
Alex-ID
agm005589840
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.26
ų
Cell a
3.6306
Å
Cell b
11.1665
Å
Cell c
11.2747
Å
α angle
62.83
°
β angle
80.73
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm2Th
Nd
6.00 · 50.0%
Tm
4.00 · 33.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-60.7765
eV
Raw total energy
-60.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.8476
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_1030_spg12

Decomposition

Tm2Th Nd

Computed at

2023-08-23 02:47:26.092214

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: agm005589840).

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 agm005589840
data_agm005589840
_cell_length_a     3.63059
_cell_length_b     11.16650
_cell_length_c     11.27469
_cell_angle_alpha  62.82614
_cell_angle_beta   80.73468
_cell_angle_gamma  80.64412
_cell_volume       399.26195
_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 0.73073 0.15101 0.38753 1.00000
  Nd2 Nd 0.94235 0.68978 0.42552 1.00000
  Nd3 Nd 0.61300 0.51482 0.25919 1.00000
  Nd4 Nd 0.26927 0.84899 0.61247 1.00000
  Nd5 Nd 0.38700 0.48518 0.74081 1.00000
  Nd6 Nd 0.05765 0.31022 0.57448 1.00000
  Tm1 Tm 0.71957 0.65050 0.91037 1.00000
  Tm2 Tm 0.28043 0.34950 0.08963 1.00000
  Tm3 Tm 0.05569 0.82161 0.06702 1.00000
  Tm4 Tm 0.94431 0.17839 0.93298 1.00000
  Th1 Th 0.60846 0.00874 0.77433 1.00000
  Th2 Th 0.39154 0.99126 0.22567 1.00000
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