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KCa5HfSi12Ni5O36

Alexandria ALEX

Alex-ID: agm010346046 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
KCa5HfSi12Ni5O36
Alex-ID
agm010346046
元素数
6
位点数
60
空间群
C2 (#5)
晶系
monoclinic
体积
698.23
ų
晶胞参数 a
6.7482
Å
晶胞参数 b
6.7482
Å
晶胞参数 c
15.9830
Å
α 角
78.51
°
β 角
101.49
°
γ 角
94.84
°

组成

元素组成（原子分数）
组成信息
化学式
KCa5HfSi12Ni5O36
K
1.00 · 1.7%
Ca
5.00 · 8.3%
Hf
1.00 · 1.7%
Si
12.00 · 20.0%
Ni
5.00 · 8.3%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-2.9181
eV/atom
校正后总能量
-468.6424
eV
原始总能量
-432.5399
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
6.7332
总磁矩
9.0000
μB

其他信息

原型 ID

ABC5D5E12F36_0_spg5

分解产物

CaSiNiO4 SiO2 K2Hf(Si2O5)3 CaHfSi2O7 Ni

计算时间

2025-02-02 20:02:36

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: agm010346046).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010346046
data_agm010346046
_cell_length_a     6.74824
_cell_length_b     6.74824
_cell_length_c     15.98301
_cell_angle_alpha  78.51395
_cell_angle_beta   101.48605
_cell_angle_gamma  94.83754
_cell_volume       698.22923
_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 0.30147 0.30147 0.50000 1.00000
  Ca1 Ca 0.71385 0.68292 0.32017 1.00000
  Ca2 Ca 0.29016 0.30112 0.16567 1.00000
  Ca3 Ca 0.70807 0.70807 0.00000 1.00000
  Ca4 Ca 0.30112 0.29016 0.83433 1.00000
  Ca5 Ca 0.68292 0.71385 0.67983 1.00000
  Hf1 Hf 0.90271 0.90271 0.50000 1.00000
  Si1 Si 0.19013 0.63249 0.32291 1.00000
  Si2 Si 0.61281 0.19662 0.33647 1.00000
  Si3 Si 0.37956 0.81229 0.15850 1.00000
  Si4 Si 0.80416 0.38503 0.17036 1.00000
  Si5 Si 0.19812 0.62292 0.99369 1.00000
  Si6 Si 0.62292 0.19812 0.00631 1.00000
  Si7 Si 0.38503 0.80416 0.82964 1.00000
  Si8 Si 0.81229 0.37956 0.84150 1.00000
  Si9 Si 0.19662 0.61281 0.66353 1.00000
  Si10 Si 0.63249 0.19013 0.67709 1.00000
  Si11 Si 0.37445 0.79193 0.49431 1.00000
  Si12 Si 0.79193 0.37445 0.50569 1.00000
  Ni1 Ni 0.09077 0.11277 0.32725 1.00000
  Ni2 Ni 0.90933 0.91850 0.16444 1.00000
  Ni3 Ni 0.09594 0.09594 0.00000 1.00000
  Ni4 Ni 0.91850 0.90933 0.83556 1.00000
  Ni5 Ni 0.11277 0.09077 0.67275 1.00000
  O1 O 0.36422 0.67477 0.41203 1.00000
  O2 O 0.08319 0.41289 0.34438 1.00000
  O3 O 0.03094 0.81394 0.29482 1.00000
  O4 O 0.77662 0.01791 0.37106 1.00000
  O5 O 0.38492 0.12158 0.30770 1.00000
  O6 O 0.33598 0.64244 0.24761 1.00000
  O7 O 0.66498 0.36388 0.24895 1.00000
  O8 O 0.60995 0.89207 0.18789 1.00000
  O9 O 0.20430 0.97689 0.12963 1.00000
  O10 O 0.96647 0.21039 0.19464 1.00000
  O11 O 0.87964 0.61734 0.14375 1.00000
  O12 O 0.36645 0.66930 0.08266 1.00000
  O13 O 0.63272 0.34161 0.08182 1.00000
  O14 O 0.11512 0.39401 0.02257 1.00000
  O15 O 0.03351 0.79881 0.96550 1.00000
  O16 O 0.79881 0.03351 0.03450 1.00000
  O17 O 0.39401 0.11512 0.97743 1.00000
  O18 O 0.34161 0.63272 0.91818 1.00000
  O19 O 0.66930 0.36645 0.91734 1.00000
  O20 O 0.61734 0.87964 0.85625 1.00000
  O21 O 0.21039 0.96647 0.80536 1.00000
  O22 O 0.97689 0.20430 0.87037 1.00000
  O23 O 0.89207 0.60995 0.81211 1.00000
  O24 O 0.36388 0.66498 0.75105 1.00000
  O25 O 0.64244 0.33598 0.75239 1.00000
  O26 O 0.12158 0.38492 0.69230 1.00000
  O27 O 0.01791 0.77662 0.62894 1.00000
  O28 O 0.81394 0.03094 0.70518 1.00000
  O29 O 0.41289 0.08319 0.65562 1.00000
  O30 O 0.34045 0.63585 0.58707 1.00000
  O31 O 0.67477 0.36422 0.58797 1.00000
  O32 O 0.60733 0.87610 0.52315 1.00000
  O33 O 0.18843 0.94392 0.46940 1.00000
  O34 O 0.94392 0.18843 0.53060 1.00000
  O35 O 0.87610 0.60733 0.47685 1.00000
  O36 O 0.63585 0.34045 0.41293 1.00000
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