K3DyH6(CO4)3
Alexandria ALEXAlex-ID: agm006308347 · 空间群: Pna2_1 (#33)
基础信息
化学式
K3DyH6(CO4)3
Alex-ID
agm006308347
元素数
5
位点数
100
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
1,242.81
ų
晶胞参数 a
6.3468
Å
晶胞参数 b
10.6091
Å
晶胞参数 c
18.4574
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K3DyH6(CO4)3
K
12.00 · 12.0%
Dy
4.00 · 4.0%
H
24.00 · 24.0%
C
12.00 · 12.0%
O
48.00 · 48.0%
能量与稳定性
凸包上方能量
0.0132
eV/atom
形成能
-2.0372
eV/atom
校正后总能量
-661.7988
eV
原始总能量
-628.0889
eV
电子结构
间接带隙
4.7347
eV
直接带隙
4.7687
eV
费米能级态密度
0.0000
总磁矩
0.3359
μB
其他信息
原型 ID
AB3C3D6E12_0_spg33
分解产物
K5DyH4(C2O7)2 KDy(CO3)2 H2O
计算时间
2024-08-26 13:55:16.338487
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006308347).
文献引用
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}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006308347
data_agm006308347
_cell_length_a 6.34681
_cell_length_b 10.60908
_cell_length_c 18.45737
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1242.80599
_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 0.09809 0.88296 0.45254 1.00000
K2 K 0.59809 0.11704 0.54746 1.00000
K3 K 0.59809 0.38296 0.04746 1.00000
K4 K 0.09809 0.61704 0.95254 1.00000
K5 K 0.60525 0.62595 0.35761 1.00000
K6 K 0.10525 0.37405 0.64239 1.00000
K7 K 0.10525 0.12595 0.14239 1.00000
K8 K 0.60525 0.87405 0.85761 1.00000
K9 K 0.60436 0.96783 0.08447 1.00000
K10 K 0.10436 0.03217 0.91553 1.00000
K11 K 0.10436 0.46783 0.41553 1.00000
K12 K 0.60436 0.53217 0.58447 1.00000
Dy1 Dy 0.29630 0.66121 0.16567 1.00000
Dy2 Dy 0.79630 0.33879 0.83433 1.00000
Dy3 Dy 0.79630 0.16121 0.33433 1.00000
Dy4 Dy 0.29630 0.83879 0.66567 1.00000
H1 H 0.56646 0.66976 0.01796 1.00000
H2 H 0.06646 0.33024 0.98204 1.00000
H3 H 0.06646 0.16976 0.48204 1.00000
H4 H 0.56646 0.83024 0.51796 1.00000
H5 H 0.74336 0.70111 0.07734 1.00000
H6 H 0.24336 0.29889 0.92266 1.00000
H7 H 0.24336 0.20111 0.42266 1.00000
H8 H 0.74336 0.79889 0.57734 1.00000
H9 H 0.74577 0.77979 0.22792 1.00000
H10 H 0.24577 0.22021 0.77208 1.00000
H11 H 0.24577 0.27979 0.27208 1.00000
H12 H 0.74577 0.72021 0.72792 1.00000
H13 H 0.56239 0.86538 0.25860 1.00000
H14 H 0.06239 0.13462 0.74140 1.00000
H15 H 0.06239 0.36538 0.24140 1.00000
H16 H 0.56239 0.63462 0.75860 1.00000
H17 H 0.74379 0.50529 0.19026 1.00000
H18 H 0.24379 0.49471 0.80974 1.00000
H19 H 0.24379 0.00529 0.30974 1.00000
H20 H 0.74379 0.99471 0.69026 1.00000
H21 H 0.56160 0.42288 0.22471 1.00000
H22 H 0.06160 0.57712 0.77529 1.00000
H23 H 0.06160 0.92288 0.27529 1.00000
H24 H 0.56160 0.07712 0.72471 1.00000
C1 C 0.59611 0.94386 0.39374 1.00000
C2 C 0.09611 0.05614 0.60626 1.00000
C3 C 0.09611 0.44386 0.10626 1.00000
C4 C 0.59611 0.55614 0.89374 1.00000
C5 C 0.09027 0.69161 0.30023 1.00000
C6 C 0.59027 0.30839 0.69977 1.00000
C7 C 0.59027 0.19161 0.19977 1.00000
C8 C 0.09027 0.80839 0.80023 1.00000
C9 C 0.08413 0.84779 0.08319 1.00000
C10 C 0.58413 0.15221 0.91681 1.00000
C11 C 0.58413 0.34779 0.41681 1.00000
C12 C 0.08413 0.65221 0.58319 1.00000
O1 O 0.03463 0.76189 0.24415 1.00000
O2 O 0.53463 0.23811 0.75585 1.00000
O3 O 0.53463 0.26189 0.25585 1.00000
O4 O 0.03463 0.73811 0.74415 1.00000
O5 O 0.99756 0.93513 0.04606 1.00000
O6 O 0.49756 0.06487 0.95394 1.00000
O7 O 0.49756 0.43513 0.45394 1.00000
O8 O 0.99756 0.56487 0.54606 1.00000
O9 O 0.01347 0.73131 0.08422 1.00000
O10 O 0.51347 0.26869 0.91578 1.00000
O11 O 0.51347 0.23131 0.41578 1.00000
O12 O 0.01347 0.76869 0.58422 1.00000
O13 O 0.25074 0.86891 0.12311 1.00000
O14 O 0.75074 0.13109 0.87689 1.00000
O15 O 0.75074 0.36891 0.37689 1.00000
O16 O 0.25074 0.63109 0.62311 1.00000
O17 O 0.03508 0.48413 0.17057 1.00000
O18 O 0.53508 0.51587 0.82943 1.00000
O19 O 0.53508 0.98413 0.32943 1.00000
O20 O 0.03508 0.01587 0.67057 1.00000
O21 O 0.24639 0.61376 0.28848 1.00000
O22 O 0.74639 0.38624 0.71152 1.00000
O23 O 0.74639 0.11376 0.21152 1.00000
O24 O 0.24639 0.88624 0.78848 1.00000
O25 O 0.99854 0.69915 0.36131 1.00000
O26 O 0.49854 0.30085 0.63869 1.00000
O27 O 0.49854 0.19915 0.13869 1.00000
O28 O 0.99854 0.80085 0.86131 1.00000
O29 O 0.50902 0.85054 0.42607 1.00000
O30 O 0.00902 0.14946 0.57393 1.00000
O31 O 0.00902 0.35054 0.07393 1.00000
O32 O 0.50902 0.64946 0.92607 1.00000
O33 O 0.75249 0.00598 0.42292 1.00000
O34 O 0.25249 0.99402 0.57708 1.00000
O35 O 0.25249 0.50598 0.07708 1.00000
O36 O 0.75249 0.49402 0.92292 1.00000
O37 O 0.58891 0.68487 0.07116 1.00000
O38 O 0.08891 0.31513 0.92884 1.00000
O39 O 0.08891 0.18487 0.42884 1.00000
O40 O 0.58891 0.81513 0.57116 1.00000
O41 O 0.59094 0.79407 0.22478 1.00000
O42 O 0.09094 0.20593 0.77522 1.00000
O43 O 0.09094 0.29407 0.27522 1.00000
O44 O 0.59094 0.70593 0.72478 1.00000
O45 O 0.59198 0.50745 0.20343 1.00000
O46 O 0.09198 0.49255 0.79657 1.00000
O47 O 0.09198 0.00745 0.29657 1.00000
O48 O 0.59198 0.99255 0.70343 1.00000
