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NdTaH3

Alexandria ALEX

Alex-ID: agm007409251 · Space group: P2_1/c (#14)

Basic Information

Formula
NdTaH3
Alex-ID
agm007409251
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
225.31
ų
Cell a
4.9476
Å
Cell b
6.9887
Å
Cell c
6.9256
Å
α angle
70.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTaH3
Nd
4.00 · 20.0%
Ta
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2684
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-110.8119
eV
Raw total energy
-110.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
7.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_572_spg64

Decomposition

Nd4H9 NdH3 Ta2H

Computed at

2024-06-24 12:05:47.676247

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: agm007409251).

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 agm007409251
data_agm007409251
_cell_length_a     4.94765
_cell_length_b     6.98870
_cell_length_c     6.92556
_cell_angle_alpha  70.19865
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.31012
_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 0.24407 0.86864 0.13191 1.00000
  Nd2 Nd 0.75593 0.13136 0.86809 1.00000
  Nd3 Nd 0.74407 0.63136 0.86809 1.00000
  Nd4 Nd 0.25593 0.36864 0.13191 1.00000
  Ta1 Ta 0.74695 0.11067 0.40148 1.00000
  Ta2 Ta 0.25305 0.88933 0.59852 1.00000
  Ta3 Ta 0.24695 0.38933 0.59852 1.00000
  Ta4 Ta 0.75305 0.61067 0.40148 1.00000
  H1 H 0.95290 0.86123 0.41200 1.00000
  H2 H 0.04710 0.13877 0.58800 1.00000
  H3 H 0.45290 0.63877 0.58800 1.00000
  H4 H 0.54710 0.36123 0.41200 1.00000
  H5 H 0.39610 0.04962 0.32927 1.00000
  H6 H 0.60390 0.95038 0.67073 1.00000
  H7 H 0.89610 0.45038 0.67073 1.00000
  H8 H 0.10390 0.54962 0.32927 1.00000
  H9 H 0.78345 0.29010 0.11646 1.00000
  H10 H 0.21655 0.70990 0.88354 1.00000
  H11 H 0.28345 0.20990 0.88354 1.00000
  H12 H 0.71655 0.79010 0.11646 1.00000
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