Navigation

HEAS Data Platform · Materials Science Database

Ce2Sm7Ho2

Alexandria ALEX

Alex-ID: agm005570072 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm7Ho2
Alex-ID
agm005570072
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.84
ų
Cell a
6.0490
Å
Cell b
8.0831
Å
Cell c
8.0831
Å
α angle
92.66
°
β angle
74.96
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm7Ho2
Ce
2.00 · 18.2%
Sm
7.00 · 63.6%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
0.2014
eV/atom
Corrected total energy
-51.8740
eV
Raw total energy
-51.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.3961
Total magnetisation
2.1170
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Sm2Ho7 Ce Sm

Computed at

2023-06-04 03:55:36.837528

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: agm005570072).

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 agm005570072
data_agm005570072
_cell_length_a     6.04897
_cell_length_b     8.08307
_cell_length_c     8.08307
_cell_angle_alpha  92.65887
_cell_angle_beta   74.95698
_cell_angle_gamma  74.95697
_cell_volume       365.84078
_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
  Ce1 Ce 0.50000 0.78376 0.21624 1.00000
  Ce2 Ce 0.50000 0.21624 0.78376 1.00000
  Sm1 Sm 0.17873 0.06766 0.58573 1.00000
  Sm2 Sm 0.82127 0.41427 0.93234 1.00000
  Sm3 Sm 0.82127 0.93234 0.41427 1.00000
  Sm4 Sm 0.17873 0.58573 0.06766 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.80470 0.41034 0.41034 1.00000
  Sm7 Sm 0.19530 0.58966 0.58966 1.00000
  Ho1 Ho 0.58215 0.77377 0.77377 1.00000
  Ho2 Ho 0.41785 0.22623 0.22623 1.00000
Get direct link