Na6Ca(BO3)3

Alexandria ALEX

Alex-ID: agm008962292 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Na6Ca(BO3)3

Alex-ID

agm008962292

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

980.40

Å³

晶胞参数 a

17.8519

晶胞参数 b

7.5318

晶胞参数 c

7.7421

α 角

70.36

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

Na6Ca(BO3)3

24.00 · 31.6%

4.00 · 5.3%

12.00 · 15.8%

36.00 · 47.4%

能量与稳定性

凸包上方能量

0.0251

eV/atom

形成能

-2.4482

eV/atom

校正后总能量

-484.3506

原始总能量

-459.0681

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

24.9519

总磁矩

4.2910

μB

其他信息

原型 ID

AB3C6D9_3_spg14

分解产物

NaCaBO3 Na3BO3 Na4B2O5 NaO4

计算时间

2024-09-27 00:07:57.014386

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: agm008962292).

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 agm008962292
data_agm008962292
_cell_length_a     17.85191
_cell_length_b     7.53176
_cell_length_c     7.74214
_cell_angle_alpha  70.35750
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       980.40369
_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 0.95514 0.51592 0.80476 1.00000
  Na2 Na 0.04486 0.48408 0.19524 1.00000
  Na3 Na 0.45514 0.98408 0.19524 1.00000
  Na4 Na 0.54486 0.01592 0.80476 1.00000
  Na5 Na 0.56508 0.62339 0.40253 1.00000
  Na6 Na 0.43492 0.37661 0.59747 1.00000
  Na7 Na 0.06508 0.87661 0.59747 1.00000
  Na8 Na 0.93492 0.12339 0.40253 1.00000
  Na9 Na 0.45833 0.63465 0.07148 1.00000
  Na10 Na 0.54167 0.36535 0.92852 1.00000
  Na11 Na 0.95833 0.86535 0.92852 1.00000
  Na12 Na 0.04167 0.13465 0.07148 1.00000
  Na13 Na 0.71452 0.61818 0.26277 1.00000
  Na14 Na 0.28548 0.38182 0.73723 1.00000
  Na15 Na 0.21452 0.88182 0.73723 1.00000
  Na16 Na 0.78548 0.11818 0.26277 1.00000
  Na17 Na 0.79299 0.51405 0.95717 1.00000
  Na18 Na 0.20701 0.48595 0.04283 1.00000
  Na19 Na 0.29299 0.98595 0.04283 1.00000
  Na20 Na 0.70701 0.01405 0.95717 1.00000
  Na21 Na 0.96790 0.73176 0.37070 1.00000
  Na22 Na 0.03210 0.26824 0.62930 1.00000
  Na23 Na 0.46790 0.76824 0.62930 1.00000
  Na24 Na 0.53210 0.23176 0.37070 1.00000
  Ca1 Ca 0.69487 0.81790 0.61247 1.00000
  Ca2 Ca 0.30513 0.18210 0.38753 1.00000
  Ca3 Ca 0.19487 0.68210 0.38753 1.00000
  Ca4 Ca 0.80513 0.31790 0.61247 1.00000
  B1 B 0.88411 0.47360 0.25403 1.00000
  B2 B 0.11589 0.52640 0.74597 1.00000
  B3 B 0.38411 0.02640 0.74597 1.00000
  B4 B 0.61589 0.97360 0.25403 1.00000
  B5 B 0.61777 0.64932 0.97718 1.00000
  B6 B 0.38223 0.35068 0.02282 1.00000
  B7 B 0.11777 0.85068 0.02282 1.00000
  B8 B 0.88223 0.14932 0.97718 1.00000
  B9 B 0.85929 0.82420 0.61934 1.00000
  B10 B 0.14071 0.17580 0.38066 1.00000
  B11 B 0.35929 0.67580 0.38066 1.00000
  B12 B 0.64071 0.32420 0.61934 1.00000
  O1 O 0.93714 0.83231 0.62852 1.00000
  O2 O 0.06286 0.16769 0.37148 1.00000
  O3 O 0.43714 0.66769 0.37148 1.00000
  O4 O 0.56286 0.33231 0.62852 1.00000
  O5 O 0.69159 0.70866 0.94241 1.00000
  O6 O 0.30841 0.29134 0.05759 1.00000
  O7 O 0.19159 0.79134 0.05759 1.00000
  O8 O 0.80841 0.20866 0.94241 1.00000
  O9 O 0.82354 0.65252 0.65224 1.00000
  O10 O 0.17646 0.34748 0.34776 1.00000
  O11 O 0.32354 0.84748 0.34776 1.00000
  O12 O 0.67646 0.15252 0.65224 1.00000
  O13 O 0.56733 0.70114 0.83216 1.00000
  O14 O 0.43267 0.29886 0.16784 1.00000
  O15 O 0.06733 0.79886 0.16784 1.00000
  O16 O 0.93267 0.20114 0.83216 1.00000
  O17 O 0.41448 0.93790 0.91705 1.00000
  O18 O 0.58552 0.06210 0.08295 1.00000
  O19 O 0.91448 0.56210 0.08295 1.00000
  O20 O 0.08552 0.43790 0.91705 1.00000
  O21 O 0.59275 0.53880 0.14895 1.00000
  O22 O 0.40725 0.46120 0.85105 1.00000
  O23 O 0.09275 0.96120 0.85105 1.00000
  O24 O 0.90725 0.03880 0.14895 1.00000
  O25 O 0.42892 0.07207 0.58974 1.00000
  O26 O 0.57108 0.92793 0.41026 1.00000
  O27 O 0.92892 0.42793 0.41026 1.00000
  O28 O 0.07108 0.57207 0.58974 1.00000
  O29 O 0.68225 0.49003 0.57354 1.00000
  O30 O 0.31775 0.50997 0.42646 1.00000
  O31 O 0.18225 0.00997 0.42646 1.00000
  O32 O 0.81775 0.99003 0.57354 1.00000
  O33 O 0.19046 0.58289 0.72003 1.00000
  O34 O 0.80954 0.41711 0.27997 1.00000
  O35 O 0.69046 0.91711 0.27997 1.00000
  O36 O 0.30954 0.08289 0.72003 1.00000

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