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NaEr(CuH3)2

Alexandria ALEX

Alex-ID: agm098552870 · Space group: P-1 (#2)

Basic Information

Formula
NaEr(CuH3)2
Alex-ID
agm098552870
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.06
ų
Cell a
5.2208
Å
Cell b
5.9377
Å
Cell c
6.7592
Å
α angle
91.08
°
β angle
92.19
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr(CuH3)2
Na
2.00 · 10.0%
Er
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.2860
eV/atom
Corrected total energy
-72.9997
eV
Raw total energy
-72.9997
eV

Electronic Structure

Indirect band gap
1.2763
eV
Direct band gap
1.5359
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

NaH7 ErH3 Na2CuH3 Cu

Computed at

2025-04-28 19:08:42

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: agm098552870).

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 agm098552870
data_agm098552870
_cell_length_a     5.22077
_cell_length_b     5.93773
_cell_length_c     6.75923
_cell_angle_alpha  91.08436
_cell_angle_beta   92.18813
_cell_angle_gamma  101.55489
_cell_volume       205.06108
_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 0.71674 0.44216 0.37460 1.00000
  Na2 Na 0.28326 0.55784 0.62540 1.00000
  Er1 Er 0.24703 0.78750 0.12277 1.00000
  Er2 Er 0.75297 0.21250 0.87723 1.00000
  Cu1 Cu 0.15345 0.02808 0.64327 1.00000
  Cu2 Cu 0.84655 0.97192 0.35673 1.00000
  Cu3 Cu 0.23610 0.29152 0.13112 1.00000
  Cu4 Cu 0.76390 0.70848 0.86888 1.00000
  H1 H 0.27703 0.49479 0.29822 1.00000
  H2 H 0.72297 0.50521 0.70178 1.00000
  H3 H 0.08521 0.82903 0.43248 1.00000
  H4 H 0.91479 0.17097 0.56752 1.00000
  H5 H 0.47170 0.14816 0.12033 1.00000
  H6 H 0.52830 0.85184 0.87967 1.00000
  H7 H 0.02789 0.91652 0.85348 1.00000
  H8 H 0.97211 0.08348 0.14652 1.00000
  H9 H 0.44409 0.17686 0.64989 1.00000
  H10 H 0.55591 0.82314 0.35011 1.00000
  H11 H 0.17150 0.43800 0.93661 1.00000
  H12 H 0.82850 0.56200 0.06339 1.00000
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