Navigation

HEAS Data Platform · Materials Science Database

Nd5Te5H2

Alexandria ALEX

Alex-ID: agm003374036 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Te5H2
Alex-ID
agm003374036
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.22
ų
Cell a
4.1559
Å
Cell b
7.4180
Å
Cell c
11.0748
Å
α angle
99.15
°
β angle
90.00
°
γ angle
106.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Te5H2
Nd
5.00 · 41.7%
Te
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
-1.1196
eV/atom
Corrected total energy
-59.4855
eV
Raw total energy
-59.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1725
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

NdTeH NdTe

Computed at

2022-02-08 18:00:19.513825

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: agm003374036).

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 agm003374036
data_agm003374036
_cell_length_a     4.15594
_cell_length_b     7.41803
_cell_length_c     11.07483
_cell_angle_alpha  99.15311
_cell_angle_beta   90.00000
_cell_angle_gamma  106.26761
_cell_volume       323.22408
_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 0.10361 0.20722 0.33865 1.00000
  Nd2 Nd 0.65816 0.31631 0.79914 1.00000
  Nd3 Nd 0.34184 0.68369 0.20086 1.00000
  Nd4 Nd 0.89639 0.79278 0.66135 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66253 0.32507 0.09456 1.00000
  Te3 Te 0.77937 0.55873 0.38720 1.00000
  Te4 Te 0.22063 0.44127 0.61280 1.00000
  Te5 Te 0.33747 0.67493 0.90544 1.00000
  H1 H 0.05379 0.10759 0.80677 1.00000
  H2 H 0.94621 0.89241 0.19323 1.00000
Get direct link