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ErCr(FeH3)2

Alexandria ALEX

Alex-ID: agm007671145 · Space group: R3 (#146)

Basic Information

Formula
ErCr(FeH3)2
Alex-ID
agm007671145
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
79.32
ų
Cell a
4.3224
Å
Cell b
4.3227
Å
Cell c
5.5016
Å
α angle
89.98
°
β angle
113.16
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCr(FeH3)2
Er
1.00 · 10.0%
Cr
1.00 · 10.0%
Fe
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-52.8051
eV
Raw total energy
-52.8051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
3.3547
Total magnetisation
3.1938
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

CrFeH2 CrFe11 CrH ErFeH5

Computed at

2024-11-05 10:57:50.570629

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: agm007671145).

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 agm007671145
data_agm007671145
_cell_length_a     4.32240
_cell_length_b     4.32271
_cell_length_c     5.50157
_cell_angle_alpha  89.98119
_cell_angle_beta   113.16397
_cell_angle_gamma  119.99669
_cell_volume       79.32104
_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 0.56751 0.89976 0.22948 1.00000
  Cr1 Cr 0.50795 0.36990 0.63997 1.00000
  Fe1 Fe 0.16026 0.69593 0.61823 1.00000
  Fe2 Fe 0.93366 0.08277 0.77847 1.00000
  H1 H 0.67168 0.45483 0.38702 1.00000
  H2 H 0.16998 0.44890 0.38684 1.00000
  H3 H 0.36457 0.11654 0.86889 1.00000
  H4 H 0.62759 0.74219 0.86929 1.00000
  H5 H 0.98979 0.47928 0.86951 1.00000
  H6 H 0.17597 0.95314 0.38705 1.00000
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