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Nd3(ThTe4)2

Alexandria ALEX

Alex-ID: agm005641722 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(ThTe4)2
Alex-ID
agm005641722
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
448.06
ų
Cell a
9.3664
Å
Cell b
9.3664
Å
Cell c
5.4253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ThTe4)2
Nd
3.00 · 23.1%
Th
2.00 · 15.4%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-1.2021
eV/atom
Corrected total energy
-69.9222
eV
Raw total energy
-69.9222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.2092
Total magnetisation
0.9084
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

ThTe2 Nd2Te3 Th7Te12

Computed at

2023-06-20 16:15:51.012823

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: agm005641722).

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 agm005641722
data_agm005641722
_cell_length_a     9.36638
_cell_length_b     9.36638
_cell_length_c     5.42534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.71617
_cell_volume       448.05731
_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 0.27386 0.27386 0.00000 1.00000
  Nd3 Nd 0.72614 0.72614 0.00000 1.00000
  Th1 Th 0.74636 0.25364 0.50000 1.00000
  Th2 Th 0.25364 0.74636 0.50000 1.00000
  Te1 Te 0.36613 0.63387 0.00000 1.00000
  Te2 Te 0.63387 0.36613 0.00000 1.00000
  Te3 Te 0.87968 0.12032 0.00000 1.00000
  Te4 Te 0.12032 0.87968 0.00000 1.00000
  Te5 Te 0.87958 0.62905 0.50000 1.00000
  Te6 Te 0.37095 0.12042 0.50000 1.00000
  Te7 Te 0.62905 0.87958 0.50000 1.00000
  Te8 Te 0.12042 0.37095 0.50000 1.00000
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