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Na2TmCuH8

Alexandria ALEX

Alex-ID: agm007430150 · Space group: P2/m (#10)

Basic Information

Formula
Na2TmCuH8
Alex-ID
agm007430150
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
122.43
ų
Cell a
4.1571
Å
Cell b
5.1037
Å
Cell c
5.9323
Å
α angle
76.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TmCuH8
Na
2.00 · 16.7%
Tm
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-38.7266
eV
Raw total energy
-38.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3194
eV
DOS at Fermi level
0.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_931_spg2

Decomposition

NaH7 TmH3 Na2CuH3 Cu

Computed at

2024-02-08 04:12:13

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: agm007430150).

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 agm007430150
data_agm007430150
_cell_length_a     4.15710
_cell_length_b     5.10372
_cell_length_c     5.93233
_cell_angle_alpha  76.58300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.42904
_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
  Na1 Na 0.50000 0.61273 0.22700 1.00000
  Na2 Na 0.50000 0.38727 0.77300 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.30100 0.70949 1.00000
  H2 H 0.24653 0.13014 0.13651 1.00000
  H3 H 0.24653 0.86986 0.86349 1.00000
  H4 H 0.00000 0.69900 0.29051 1.00000
  H5 H 0.75347 0.86986 0.86349 1.00000
  H6 H 0.75347 0.13014 0.13651 1.00000
  H7 H 0.50000 0.21342 0.45907 1.00000
  H8 H 0.50000 0.78658 0.54093 1.00000
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