NaCa3FeSi8(NiO8)3

Alexandria ALEX

Alex-ID: agm010347800 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

NaCa3FeSi8(NiO8)3

Alex-ID

agm010347800

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

445.57

Å³

晶胞参数 a

5.3015

晶胞参数 b

8.9416

晶胞参数 c

9.7225

α 角

90.00

β 角

104.81

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaCa3FeSi8(NiO8)3

1.00 · 2.5%

3.00 · 7.5%

1.00 · 2.5%

8.00 · 20.0%

3.00 · 7.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0569

eV/atom

形成能

-2.8105

eV/atom

校正后总能量

-307.9400

原始总能量

-281.8601

电子结构

间接带隙

2.5076

直接带隙

2.5379

费米能级态密度

0.0000

总磁矩

6.9016

μB

其他信息

原型 ID

ABC3D3E8F24_0_spg3

分解产物

CaSiNiO4 NaFe(SiO3)2 SiO2

计算时间

2024-12-28 19:03:02

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: agm010347800).

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 agm010347800
data_agm010347800
_cell_length_a     5.30153
_cell_length_b     8.94158
_cell_length_c     9.72250
_cell_angle_alpha  90.00000
_cell_angle_beta   104.81185
_cell_angle_gamma  90.00000
_cell_volume       445.57077
_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
  Na1 Na 0.00000 0.70238 0.00000 1.00000
  Ca1 Ca 0.50000 0.20522 0.50000 1.00000
  Ca2 Ca 0.00000 0.79618 0.50000 1.00000
  Ca3 Ca 0.50000 0.30156 0.00000 1.00000
  Fe1 Fe 0.50000 0.90593 0.00000 1.00000
  Si1 Si 0.68691 0.90411 0.71527 1.00000
  Si2 Si 0.18975 0.41038 0.21060 1.00000
  Si3 Si 0.31309 0.90411 0.28473 1.00000
  Si4 Si 0.81025 0.41038 0.78940 1.00000
  Si5 Si 0.80772 0.08953 0.28674 1.00000
  Si6 Si 0.30926 0.59615 0.79106 1.00000
  Si7 Si 0.19228 0.08953 0.71326 1.00000
  Si8 Si 0.69074 0.59615 0.20894 1.00000
  Ni1 Ni 0.50000 0.59115 0.50000 1.00000
  Ni2 Ni 0.00000 0.09143 0.00000 1.00000
  Ni3 Ni 0.00000 0.41093 0.50000 1.00000
  O1 O 0.39200 0.98026 0.64540 1.00000
  O2 O 0.89518 0.48559 0.14789 1.00000
  O3 O 0.60800 0.98026 0.35460 1.00000
  O4 O 0.10482 0.48559 0.85211 1.00000
  O5 O 0.10457 0.01481 0.34582 1.00000
  O6 O 0.59829 0.51367 0.85229 1.00000
  O7 O 0.89543 0.01481 0.65418 1.00000
  O8 O 0.40171 0.51367 0.14771 1.00000
  O9 O 0.76042 0.91659 0.88836 1.00000
  O10 O 0.27608 0.41362 0.38404 1.00000
  O11 O 0.23958 0.91659 0.11164 1.00000
  O12 O 0.72392 0.41362 0.61596 1.00000
  O13 O 0.71282 0.07889 0.11303 1.00000
  O14 O 0.22293 0.59053 0.61766 1.00000
  O15 O 0.28718 0.07889 0.88697 1.00000
  O16 O 0.77707 0.59053 0.38234 1.00000
  O17 O 0.71031 0.74697 0.64104 1.00000
  O18 O 0.20370 0.24959 0.13796 1.00000
  O19 O 0.28969 0.74697 0.35896 1.00000
  O20 O 0.79630 0.24959 0.86204 1.00000
  O21 O 0.79227 0.24919 0.35874 1.00000
  O22 O 0.30319 0.75801 0.86337 1.00000
  O23 O 0.20773 0.24919 0.64126 1.00000
  O24 O 0.69681 0.75801 0.13663 1.00000

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