Na4CaCe2NbSi4(O8F)2

Alexandria ALEX

Alex-ID: agm010280481 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Na4CaCe2NbSi4(O8F)2

Alex-ID

agm010280481

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

824.45

Å³

晶胞参数 a

5.8855

晶胞参数 b

7.4103

晶胞参数 c

19.2907

α 角

90.00

β 角

101.49

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na4CaCe2NbSi4(O8F)2

8.00 · 13.3%

2.00 · 3.3%

4.00 · 6.7%

2.00 · 3.3%

8.00 · 13.3%

32.00 · 53.3%

4.00 · 6.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.2733

eV/atom

校正后总能量

-462.5590

原始总能量

-440.0858

电子结构

间接带隙

0.0227

直接带隙

0.0227

费米能级态密度

12.8051

总磁矩

2.0267

μB

其他信息

原型 ID

ABC2D2E4F4G16_0_spg13

分解产物

Na4CaCe2NbSi4(O8F)2

计算时间

2025-03-17 17:49:34

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: agm010280481).

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 agm010280481
data_agm010280481
_cell_length_a     5.88547
_cell_length_b     7.41028
_cell_length_c     19.29067
_cell_angle_alpha  90.00000
_cell_angle_beta   101.49433
_cell_angle_gamma  90.00000
_cell_volume       824.45008
_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 0.50000 0.36139 0.75000 1.00000
  Na2 Na 0.50000 0.63861 0.25000 1.00000
  Na3 Na 0.78182 0.12169 0.92890 1.00000
  Na4 Na 0.21818 0.87831 0.07110 1.00000
  Na5 Na 0.21818 0.12169 0.57110 1.00000
  Na6 Na 0.78182 0.87831 0.42890 1.00000
  Na7 Na 0.00000 0.13209 0.75000 1.00000
  Na8 Na 0.00000 0.86791 0.25000 1.00000
  Ca1 Ca 0.50000 0.87660 0.75000 1.00000
  Ca2 Ca 0.50000 0.12340 0.25000 1.00000
  Ce1 Ce 0.78468 0.62903 0.92861 1.00000
  Ce2 Ce 0.21532 0.37097 0.07139 1.00000
  Ce3 Ce 0.21532 0.62903 0.57139 1.00000
  Ce4 Ce 0.78468 0.37097 0.42861 1.00000
  Nb1 Nb 0.00000 0.62328 0.75000 1.00000
  Nb2 Nb 0.00000 0.37672 0.25000 1.00000
  Si1 Si 0.74417 0.09537 0.10694 1.00000
  Si2 Si 0.25583 0.90463 0.89306 1.00000
  Si3 Si 0.25583 0.09537 0.39306 1.00000
  Si4 Si 0.74417 0.90463 0.60694 1.00000
  Si5 Si 0.73555 0.34261 0.60915 1.00000
  Si6 Si 0.26445 0.65739 0.39085 1.00000
  Si7 Si 0.26445 0.34261 0.89085 1.00000
  Si8 Si 0.73555 0.65739 0.10915 1.00000
  O1 O 0.92923 0.15410 0.05894 1.00000
  O2 O 0.07077 0.84590 0.94106 1.00000
  O3 O 0.07077 0.15410 0.44106 1.00000
  O4 O 0.92923 0.84590 0.55894 1.00000
  O5 O 0.76053 0.64131 0.80822 1.00000
  O6 O 0.23947 0.35869 0.19178 1.00000
  O7 O 0.23947 0.64131 0.69178 1.00000
  O8 O 0.76053 0.35869 0.30822 1.00000
  O9 O 0.76828 0.12408 0.62230 1.00000
  O10 O 0.23172 0.87592 0.37770 1.00000
  O11 O 0.23172 0.12408 0.87770 1.00000
  O12 O 0.76828 0.87592 0.12230 1.00000
  O13 O 0.53479 0.39317 0.91894 1.00000
  O14 O 0.46521 0.60683 0.08106 1.00000
  O15 O 0.46521 0.39317 0.58106 1.00000
  O16 O 0.53479 0.60683 0.41894 1.00000
  O17 O 0.52598 0.85449 0.92506 1.00000
  O18 O 0.47402 0.14551 0.07494 1.00000
  O19 O 0.47402 0.85449 0.57494 1.00000
  O20 O 0.52598 0.14551 0.42506 1.00000
  O21 O 0.82558 0.42836 0.68905 1.00000
  O22 O 0.17442 0.57164 0.31095 1.00000
  O23 O 0.17442 0.42836 0.81095 1.00000
  O24 O 0.82558 0.57164 0.18905 1.00000
  O25 O 0.90638 0.40434 0.55555 1.00000
  O26 O 0.09362 0.59566 0.44445 1.00000
  O27 O 0.09362 0.40434 0.94445 1.00000
  O28 O 0.90638 0.59566 0.05555 1.00000
  O29 O 0.80938 0.18025 0.18847 1.00000
  O30 O 0.19062 0.81975 0.81153 1.00000
  O31 O 0.19062 0.18025 0.31153 1.00000
  O32 O 0.80938 0.81975 0.68847 1.00000
  F1 F 0.70129 0.11022 0.80529 1.00000
  F2 F 0.29871 0.88978 0.19471 1.00000
  F3 F 0.29871 0.11022 0.69471 1.00000
  F4 F 0.70129 0.88978 0.30529 1.00000

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