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Nd2ThGe4

Alexandria ALEX

Alex-ID: agm036618826 · Space group: Immm (#71)

Basic Information

Formula
Nd2ThGe4
Alex-ID
agm036618826
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.08
ų
Cell a
9.7661
Å
Cell b
9.7661
Å
Cell c
4.3984
Å
α angle
76.98
°
β angle
103.02
°
γ angle
155.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThGe4
Nd
2.00 · 28.6%
Th
1.00 · 14.3%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.7160
eV/atom
Corrected total energy
-40.4486
eV
Raw total energy
-40.4486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.7060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Nd3Ge5 ThGe NdGe

Computed at

2025-06-22 13:42:01

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: agm036618826).

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 agm036618826
data_agm036618826
_cell_length_a     9.76613
_cell_length_b     9.76613
_cell_length_c     4.39836
_cell_angle_alpha  76.98354
_cell_angle_beta   103.01646
_cell_angle_gamma  155.53048
_cell_volume       169.08442
_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 0.18065 0.81935 0.68057 1.00000
  Nd2 Nd 0.81935 0.18065 0.31943 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.34514 0.65486 0.84522 1.00000
  Ge2 Ge 0.65486 0.34514 0.15478 1.00000
  Ge3 Ge 0.93379 0.06621 0.93400 1.00000
  Ge4 Ge 0.06621 0.93379 0.06600 1.00000
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