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SmErHC

Alexandria ALEX

Alex-ID: agm005191395 · Space group: P-6m2 (#187)

Basic Information

Formula
SmErHC
Alex-ID
agm005191395
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
75.51
ų
Cell a
4.0978
Å
Cell b
4.1480
Å
Cell c
5.1094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErHC
Sm
1.00 · 25.0%
Er
1.00 · 25.0%
H
1.00 · 25.0%
C
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2826
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-22.4471
eV
Raw total energy
-22.4471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
1.0247
Total magnetisation
0.9066
μB

Additional Information

Prototype ID

ABCD_1021_spg38

Decomposition

Sm2C Er2C Er3C4 SmH2

Computed at

2022-07-10 12:33:40.348082

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: agm005191395).

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 agm005191395
data_agm005191395
_cell_length_a     4.09777
_cell_length_b     4.14799
_cell_length_c     5.10938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.60028
_cell_volume       75.51264
_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
  Sm1 Sm 0.16749 0.33499 0.50000 1.00000
  Er1 Er 0.83857 0.67713 0.00000 1.00000
  H1 H 0.83655 0.67311 0.50000 1.00000
  C1 C 0.16975 0.33949 0.00000 1.00000
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