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NaSmHo

Alexandria ALEX

Alex-ID: agm005659628 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaSmHo
Alex-ID
agm005659628
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.78
ų
Cell a
5.5850
Å
Cell b
3.5073
Å
Cell c
10.6503
Å
α angle
99.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSmHo
Na
2.00 · 33.3%
Sm
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
0.1211
eV/atom
Corrected total energy
-20.5153
eV
Raw total energy
-20.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
7.3132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8685_spg12

Decomposition

Sm2Ho7 Na Sm

Computed at

2023-06-19 11:19:58.210384

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: agm005659628).

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 agm005659628
data_agm005659628
_cell_length_a     5.58497
_cell_length_b     3.50726
_cell_length_c     10.65033
_cell_angle_alpha  99.46222
_cell_angle_beta   89.99507
_cell_angle_gamma  89.99915
_cell_volume       205.77971
_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 0.84621 0.78681 0.99691 1.00000
  Na2 Na 0.34802 0.20195 0.82661 1.00000
  Sm1 Sm 0.34681 0.38980 0.20071 1.00000
  Sm2 Sm 0.84668 0.60059 0.62284 1.00000
  Ho1 Ho 0.34671 0.03579 0.49360 1.00000
  Ho2 Ho 0.84678 0.95460 0.32996 1.00000
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