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Gd2ErF9

Alexandria ALEX

Alex-ID: agm102052264 · Space group: Cm (#8)

Basic Information

Formula
Gd2ErF9
Alex-ID
agm102052264
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
183.33
ų
Cell a
4.3153
Å
Cell b
7.1853
Å
Cell c
6.9484
Å
α angle
58.43
°
β angle
91.20
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2ErF9
Gd
2.00 · 16.7%
Er
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-4.4102
eV/atom
Corrected total energy
-98.4315
eV
Raw total energy
-98.4314
eV

Electronic Structure

Indirect band gap
4.3947
eV
Direct band gap
4.4126
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9618
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

ErF3 GdF3

Computed at

2025-05-19 14:24:09

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: agm102052264).

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 agm102052264
data_agm102052264
_cell_length_a     4.31527
_cell_length_b     7.18534
_cell_length_c     6.94837
_cell_angle_alpha  58.43436
_cell_angle_beta   91.19721
_cell_angle_gamma  92.91036
_cell_volume       183.32789
_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
  Gd1 Gd 0.93694 0.65580 0.75304 1.00000
  Gd2 Gd 0.93143 0.32535 0.40736 1.00000
  Er1 Er 0.02647 0.96025 0.08348 1.00000
  F1 F 0.44245 0.72839 0.65875 1.00000
  F2 F 0.91204 0.64717 0.41832 1.00000
  F3 F 0.68940 0.41303 0.08186 1.00000
  F4 F 0.03246 0.31096 0.82651 1.00000
  F5 F 0.43579 0.30193 0.50321 1.00000
  F6 F 0.52400 0.97610 0.08653 1.00000
  F7 F 0.13932 0.65181 0.08106 1.00000
  F8 F 0.02064 0.04238 0.34967 1.00000
  F9 F 0.90907 0.98683 0.75021 1.00000
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