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ErUF7

Alexandria ALEX

Alex-ID: agm024161703 · Space group: P2_1 (#4)

Basic Information

Formula
ErUF7
Alex-ID
agm024161703
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
313.54
ų
Cell a
6.1871
Å
Cell b
6.0913
Å
Cell c
8.5088
Å
α angle
90.00
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErUF7
Er
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-4.1976
eV/atom
Corrected total energy
-127.1465
eV
Raw total energy
-127.1465
eV

Electronic Structure

Indirect band gap
0.1140
eV
Direct band gap
0.1140
eV
DOS at Fermi level
9.5047
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ErU3F15 ErF3

Computed at

2024-12-26 15:30:25

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: agm024161703).

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 agm024161703
data_agm024161703
_cell_length_a     6.18710
_cell_length_b     6.09127
_cell_length_c     8.50879
_cell_angle_alpha  90.00000
_cell_angle_beta   102.10535
_cell_angle_gamma  90.00000
_cell_volume       313.54293
_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
  Er1 Er 0.31496 0.29556 0.72810 1.00000
  Er2 Er 0.68504 0.79556 0.27190 1.00000
  U1 U 0.15886 0.29744 0.19429 1.00000
  U2 U 0.84114 0.79744 0.80571 1.00000
  F1 F 0.98546 0.06871 0.99351 1.00000
  F2 F 0.01454 0.56871 0.00649 1.00000
  F3 F 0.41515 0.55983 0.25684 1.00000
  F4 F 0.58485 0.05983 0.74316 1.00000
  F5 F 0.41527 0.03360 0.25117 1.00000
  F6 F 0.58473 0.53360 0.74883 1.00000
  F7 F 0.93096 0.05107 0.28857 1.00000
  F8 F 0.06904 0.55107 0.71143 1.00000
  F9 F 0.27105 0.29735 0.47068 1.00000
  F10 F 0.72895 0.79735 0.52932 1.00000
  F11 F 0.35607 0.29820 0.98633 1.00000
  F12 F 0.64393 0.79820 0.01367 1.00000
  F13 F 0.91187 0.52179 0.28487 1.00000
  F14 F 0.08813 0.02179 0.71513 1.00000
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