K2Er(NO3)5

Alexandria ALEX

Alex-ID: agm020273827 · Space group: P3_221 (#154)

Alexandria Database API

Basic Information

Formula

K2Er(NO3)5

Alex-ID

agm020273827

Elements

Sites

Space group

P3_221 (#154)

Crystal system

trigonal

Volume

1,034.29

Å³

Cell a

11.2000

Cell b

11.2000

Cell c

9.5240

α angle

90.02

β angle

89.98

γ angle

120.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Er(NO3)5

6.00 · 8.7%

3.00 · 4.3%

15.00 · 21.7%

45.00 · 65.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5453

eV/atom

Corrected total energy

-469.3285

Raw total energy

-437.7254

Electronic Structure

Indirect band gap

3.3342

Direct band gap

3.3544

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5D15_8_spg152

Decomposition

K2Er(NO3)5

Computed at

2025-03-14 00:58:41

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: agm020273827).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020273827
data_agm020273827
_cell_length_a     11.19996
_cell_length_b     11.19996
_cell_length_c     9.52404
_cell_angle_alpha  90.01790
_cell_angle_beta   89.98209
_cell_angle_gamma  120.03242
_cell_volume       1034.29101
_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
  K1 K 0.73553 0.73553 0.50000 1.00000
  K2 K 0.00019 0.46440 0.33290 1.00000
  K3 K 0.99996 0.26453 0.83273 1.00000
  K4 K 0.46440 0.00019 0.66710 1.00000
  K5 K 0.26453 0.99996 0.16727 1.00000
  K6 K 0.53601 0.53601 1.00000 1.00000
  Er1 Er 0.66345 0.00027 0.16683 1.00000
  Er2 Er 0.33691 0.33691 0.50000 1.00000
  Er3 Er 0.00027 0.66345 0.83317 1.00000
  N1 N 0.40970 0.75132 0.23298 1.00000
  N2 N 0.24906 0.65877 0.89946 1.00000
  N3 N 0.73789 0.10503 0.45067 1.00000
  N4 N 0.26269 0.36737 0.21621 1.00000
  N5 N 0.36737 0.26269 0.78379 1.00000
  N6 N 0.75132 0.40970 0.76702 1.00000
  N7 N 0.34158 0.59044 0.56625 1.00000
  N8 N 0.59044 0.34158 0.43375 1.00000
  N9 N 0.91452 0.00009 0.16673 1.00000
  N10 N 0.00009 0.91452 0.83327 1.00000
  N11 N 0.10503 0.73789 0.54933 1.00000
  N12 N 0.08559 0.08559 0.50000 1.00000
  N13 N 0.89544 0.63313 0.11699 1.00000
  N14 N 0.63313 0.89544 0.88301 1.00000
  N15 N 0.65877 0.24906 0.10054 1.00000
  O1 O 0.00055 0.61901 0.58197 1.00000
  O2 O 0.34751 0.70088 0.59262 1.00000
  O3 O 0.75600 0.52611 0.75692 1.00000
  O4 O 0.65967 0.83895 0.98606 1.00000
  O5 O 0.22982 0.47396 0.57635 1.00000
  O6 O 0.61901 0.00055 0.41803 1.00000
  O7 O 0.17946 0.34055 0.31921 1.00000
  O8 O 0.81050 0.91517 0.24152 1.00000
  O9 O 0.34055 0.17946 0.68079 1.00000
  O10 O 0.24449 0.77059 0.90928 1.00000
  O11 O 0.14656 0.76704 0.42742 1.00000
  O12 O 0.35356 0.65289 0.92588 1.00000
  O13 O 0.13591 0.55223 0.85827 1.00000
  O14 O 0.70088 0.34751 0.40738 1.00000
  O15 O 0.08514 0.89562 0.90794 1.00000
  O16 O 0.18961 0.10463 0.42527 1.00000
  O17 O 0.41638 0.86440 0.19162 1.00000
  O18 O 0.83895 0.65967 0.01394 1.00000
  O19 O 0.23370 0.37993 0.09433 1.00000
  O20 O 0.58389 0.44805 0.47518 1.00000
  O21 O 0.97597 0.97597 0.50000 1.00000
  O22 O 0.00009 0.61908 0.08439 1.00000
  O23 O 0.16142 0.82110 0.65235 1.00000
  O24 O 0.86440 0.41638 0.80838 1.00000
  O25 O 0.65289 0.35356 0.07411 1.00000
  O26 O 0.99997 0.02404 0.83339 1.00000
  O27 O 0.76704 0.14656 0.57258 1.00000
  O28 O 0.61908 0.00009 0.91561 1.00000
  O29 O 0.91517 0.81050 0.75848 1.00000
  O30 O 0.82110 0.16142 0.34765 1.00000
  O31 O 0.55223 0.13591 0.14173 1.00000
  O32 O 0.38144 0.38156 0.24886 1.00000
  O33 O 0.37993 0.23370 0.90567 1.00000
  O34 O 0.52611 0.75600 0.24308 1.00000
  O35 O 0.62070 0.85387 0.76111 1.00000
  O36 O 0.02404 0.99997 0.16661 1.00000
  O37 O 0.85387 0.62070 0.23889 1.00000
  O38 O 0.10463 0.18961 0.57473 1.00000
  O39 O 0.29919 0.64676 0.25930 1.00000
  O40 O 0.47396 0.22982 0.42365 1.00000
  O41 O 0.38156 0.38144 0.75114 1.00000
  O42 O 0.77059 0.24449 0.09072 1.00000
  O43 O 0.64676 0.29919 0.74070 1.00000
  O44 O 0.89562 0.08514 0.09206 1.00000
  O45 O 0.44805 0.58389 0.52482 1.00000

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