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Sm2ErF9

Alexandria ALEX

Alex-ID: agm101794886 · Space group: Cm (#8)

Basic Information

Formula
Sm2ErF9
Alex-ID
agm101794886
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.72
ų
Cell a
4.3330
Å
Cell b
6.9404
Å
Cell c
7.2313
Å
α angle
121.21
°
β angle
86.85
°
γ angle
91.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErF9
Sm
2.00 · 16.7%
Er
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-4.4376
eV/atom
Corrected total energy
-80.0465
eV
Raw total energy
-80.0465
eV

Electronic Structure

Indirect band gap
7.1511
eV
Direct band gap
7.2277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1146
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

ErF3 SmF3

Computed at

2025-05-19 15:25:52

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: agm101794886).

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 agm101794886
data_agm101794886
_cell_length_a     4.33301
_cell_length_b     6.94037
_cell_length_c     7.23131
_cell_angle_alpha  121.20710
_cell_angle_beta   86.85497
_cell_angle_gamma  91.77350
_cell_volume       185.71661
_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 0.93444 0.58789 0.26323 1.00000
  Sm2 Sm 0.93705 0.24788 0.59188 1.00000
  Er1 Er 0.02584 0.91662 0.95569 1.00000
  F1 F 0.43929 0.49100 0.18945 1.00000
  F2 F 0.69133 0.91727 0.50671 1.00000
  F3 F 0.91130 0.58451 0.93421 1.00000
  F4 F 0.13783 0.91751 0.26537 1.00000
  F5 F 0.44241 0.34414 0.61402 1.00000
  F6 F 0.52284 0.91537 0.93847 1.00000
  F7 F 0.02609 0.17848 0.86906 1.00000
  F8 F 0.02141 0.65137 0.60819 1.00000
  F9 F 0.91017 0.24796 0.26371 1.00000
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