K4Hf3As6RhO24

Alexandria ALEX

Alex-ID: agm011014087 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K4Hf3As6RhO24

Alex-ID

agm011014087

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

1,196.76

Å³

晶胞参数 a

10.5581

晶胞参数 b

10.6818

晶胞参数 c

10.6121

α 角

90.00

β 角

89.39

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K4Hf3As6RhO24

8.00 · 10.5%

6.00 · 7.9%

12.00 · 15.8%

2.00 · 2.6%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0409

eV/atom

形成能

-2.3403

eV/atom

校正后总能量

-554.8955

原始总能量

-521.1856

电子结构

间接带隙

0.8998

直接带隙

0.9138

费米能级态密度

-0.2510

总磁矩

1.9888

μB

其他信息

原型 ID

AB3C4D6E24_0_spg4

分解产物

K5As3O10 KHf2(AsO4)3 Rh RhO2

计算时间

2025-02-18 08:29:56

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: agm011014087).

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 agm011014087
data_agm011014087
_cell_length_a     10.55811
_cell_length_b     10.68180
_cell_length_c     10.61206
_cell_angle_alpha  90.00000
_cell_angle_beta   89.39167
_cell_angle_gamma  90.00000
_cell_volume       1196.75592
_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 0.30511 0.43930 0.94764 1.00000
  K2 K 0.42911 0.68876 0.27495 1.00000
  K3 K 0.57089 0.18876 0.72505 1.00000
  K4 K 0.69489 0.93930 0.05236 1.00000
  K5 K 0.82415 0.57351 0.56662 1.00000
  K6 K 0.97544 0.30869 0.19284 1.00000
  K7 K 0.02456 0.80869 0.80716 1.00000
  K8 K 0.17585 0.07351 0.43338 1.00000
  Hf1 Hf 0.34289 0.07937 0.09299 1.00000
  Hf2 Hf 0.38249 0.86438 0.64056 1.00000
  Hf3 Hf 0.61751 0.36438 0.35944 1.00000
  Hf4 Hf 0.65711 0.57937 0.90701 1.00000
  Hf5 Hf 0.84221 0.91241 0.41077 1.00000
  Hf6 Hf 0.15779 0.41241 0.58923 1.00000
  As1 As 0.29731 0.35992 0.27764 1.00000
  As2 As 0.36804 0.77823 0.95114 1.00000
  As3 As 0.46991 0.53982 0.63097 1.00000
  As4 As 0.53009 0.03982 0.36903 1.00000
  As5 As 0.63196 0.27823 0.04886 1.00000
  As6 As 0.70269 0.85992 0.72236 1.00000
  As7 As 0.79252 0.63119 0.21528 1.00000
  As8 As 0.87903 0.22473 0.55500 1.00000
  As9 As 0.98559 0.46549 0.87788 1.00000
  As10 As 0.01441 0.96549 0.12212 1.00000
  As11 As 0.12097 0.72473 0.44500 1.00000
  As12 As 0.20748 0.13119 0.78472 1.00000
  Rh1 Rh 0.89823 0.15019 0.87524 1.00000
  Rh2 Rh 0.10177 0.65019 0.12476 1.00000
  O1 O 0.28808 0.15833 0.92224 1.00000
  O2 O 0.28551 0.69431 0.06110 1.00000
  O3 O 0.27393 0.20737 0.22536 1.00000
  O4 O 0.29766 0.03388 0.68797 1.00000
  O5 O 0.29862 0.79219 0.80486 1.00000
  O6 O 0.31634 0.50062 0.66375 1.00000
  O7 O 0.41736 0.92308 0.00145 1.00000
  O8 O 0.45401 0.40848 0.26288 1.00000
  O9 O 0.44182 0.99428 0.24293 1.00000
  O10 O 0.46251 0.95727 0.49031 1.00000
  O11 O 0.47431 0.69523 0.59159 1.00000
  O12 O 0.49711 0.19056 0.06593 1.00000
  O13 O 0.50289 0.69056 0.93407 1.00000
  O14 O 0.52569 0.19523 0.40841 1.00000
  O15 O 0.53749 0.45727 0.50969 1.00000
  O16 O 0.55818 0.49428 0.75707 1.00000
  O17 O 0.54599 0.90848 0.73712 1.00000
  O18 O 0.58264 0.42308 0.99855 1.00000
  O19 O 0.68366 0.00062 0.33625 1.00000
  O20 O 0.70138 0.29219 0.19514 1.00000
  O21 O 0.70234 0.53388 0.31203 1.00000
  O22 O 0.72607 0.70737 0.77464 1.00000
  O23 O 0.71449 0.19431 0.93890 1.00000
  O24 O 0.71192 0.65833 0.07776 1.00000
  O25 O 0.73795 0.85066 0.56326 1.00000
  O26 O 0.76944 0.30715 0.46663 1.00000
  O27 O 0.78536 0.77237 0.29183 1.00000
  O28 O 0.79598 0.95321 0.80924 1.00000
  O29 O 0.83160 0.23740 0.70829 1.00000
  O30 O 0.82403 0.49292 0.88180 1.00000
  O31 O 0.89400 0.07227 0.50635 1.00000
  O32 O 0.94002 0.56591 0.20261 1.00000
  O33 O 0.97475 0.97787 0.28158 1.00000
  O34 O 0.92948 0.08815 0.05871 1.00000
  O35 O 0.01950 0.32403 0.94151 1.00000
  O36 O 0.97851 0.79276 0.48814 1.00000
  O37 O 0.02149 0.29276 0.51186 1.00000
  O38 O 0.98050 0.82403 0.05849 1.00000
  O39 O 0.07052 0.58815 0.94129 1.00000
  O40 O 0.02525 0.47787 0.71842 1.00000
  O41 O 0.05998 0.06591 0.79739 1.00000
  O42 O 0.10600 0.57227 0.49365 1.00000
  O43 O 0.17597 0.99292 0.11820 1.00000
  O44 O 0.16840 0.73740 0.29171 1.00000
  O45 O 0.20402 0.45321 0.19076 1.00000
  O46 O 0.21464 0.27237 0.70817 1.00000
  O47 O 0.23056 0.80715 0.53337 1.00000
  O48 O 0.26205 0.35066 0.43674 1.00000

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