Ba2NaCr(B2O5)2

Alexandria ALEX

Alex-ID: agm010220197 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba2NaCr(B2O5)2

Alex-ID

agm010220197

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

903.17

Å³

晶胞参数 a

5.3170

晶胞参数 b

13.3150

晶胞参数 c

14.2723

α 角

63.36

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

Ba2NaCr(B2O5)2

8.00 · 11.1%

4.00 · 5.6%

16.00 · 22.2%

40.00 · 55.6%

能量与稳定性

凸包上方能量

0.0219

eV/atom

形成能

-2.8871

eV/atom

校正后总能量

-572.1905

原始总能量

-536.0469

电子结构

间接带隙

2.7238

直接带隙

2.7608

费米能级态密度

0.0000

总磁矩

11.6822

μB

其他信息

原型 ID

ABC2D4E10_8_spg14

分解产物

NaCrO2 Ba(BO2)2

计算时间

2024-10-03 02:00:10.488476

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: agm010220197).

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 agm010220197
data_agm010220197
_cell_length_a     5.31705
_cell_length_b     13.31497
_cell_length_c     14.27230
_cell_angle_alpha  63.36146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       903.17230
_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
  Ba1 Ba 0.93894 0.97060 0.37643 1.00000
  Ba2 Ba 0.56106 0.97060 0.87643 1.00000
  Ba3 Ba 0.06106 0.02940 0.62357 1.00000
  Ba4 Ba 0.43894 0.02940 0.12357 1.00000
  Ba5 Ba 0.13183 0.32735 0.35424 1.00000
  Ba6 Ba 0.63183 0.67265 0.14576 1.00000
  Ba7 Ba 0.86817 0.67265 0.64576 1.00000
  Ba8 Ba 0.36817 0.32735 0.85424 1.00000
  Na1 Na 0.11898 0.51971 0.09063 1.00000
  Na2 Na 0.38102 0.51971 0.59063 1.00000
  Na3 Na 0.88102 0.48029 0.90937 1.00000
  Na4 Na 0.61898 0.48029 0.40937 1.00000
  Cr1 Cr 0.07082 0.75286 0.88131 1.00000
  Cr2 Cr 0.57082 0.24714 0.61869 1.00000
  Cr3 Cr 0.92918 0.24714 0.11869 1.00000
  Cr4 Cr 0.42918 0.75286 0.38131 1.00000
  B1 B 0.34006 0.61585 0.79236 1.00000
  B2 B 0.10527 0.85275 0.05244 1.00000
  B3 B 0.39473 0.85275 0.55244 1.00000
  B4 B 0.89473 0.14725 0.94756 1.00000
  B5 B 0.65994 0.38415 0.20764 1.00000
  B6 B 0.15994 0.61585 0.29236 1.00000
  B7 B 0.60527 0.14725 0.44756 1.00000
  B8 B 0.84006 0.38415 0.70764 1.00000
  B9 B 0.92396 0.64558 0.43359 1.00000
  B10 B 0.42396 0.35442 0.06641 1.00000
  B11 B 0.57604 0.64558 0.93359 1.00000
  B12 B 0.07604 0.35442 0.56641 1.00000
  B13 B 0.44417 0.15122 0.26752 1.00000
  B14 B 0.94417 0.84878 0.23248 1.00000
  B15 B 0.55583 0.84878 0.73248 1.00000
  B16 B 0.05583 0.15122 0.76752 1.00000
  O1 O 0.63545 0.42004 0.28166 1.00000
  O2 O 0.55989 0.61553 0.85039 1.00000
  O3 O 0.94011 0.61553 0.35039 1.00000
  O4 O 0.44011 0.38447 0.14961 1.00000
  O5 O 0.21746 0.15188 0.22010 1.00000
  O6 O 0.71746 0.84812 0.27990 1.00000
  O7 O 0.78254 0.84812 0.77990 1.00000
  O8 O 0.28254 0.15188 0.72010 1.00000
  O9 O 0.86455 0.42004 0.78166 1.00000
  O10 O 0.05989 0.38447 0.64961 1.00000
  O11 O 0.36455 0.57996 0.71834 1.00000
  O12 O 0.13545 0.57996 0.21834 1.00000
  O13 O 0.16891 0.86214 0.27432 1.00000
  O14 O 0.66891 0.13786 0.22568 1.00000
  O15 O 0.83109 0.13786 0.72568 1.00000
  O16 O 0.33109 0.86214 0.77432 1.00000
  O17 O 0.18877 0.36292 0.02240 1.00000
  O18 O 0.68877 0.63708 0.47760 1.00000
  O19 O 0.81123 0.63708 0.97760 1.00000
  O20 O 0.31123 0.36292 0.52240 1.00000
  O21 O 0.00622 0.15815 0.03013 1.00000
  O22 O 0.50622 0.84185 0.46987 1.00000
  O23 O 0.99378 0.84185 0.96987 1.00000
  O24 O 0.49378 0.15815 0.53013 1.00000
  O25 O 0.61525 0.34922 0.68445 1.00000
  O26 O 0.11525 0.65078 0.81555 1.00000
  O27 O 0.38475 0.65078 0.31555 1.00000
  O28 O 0.88475 0.34922 0.18445 1.00000
  O29 O 0.64743 0.13203 0.93776 1.00000
  O30 O 0.14743 0.86797 0.56224 1.00000
  O31 O 0.35257 0.86797 0.06224 1.00000
  O32 O 0.85257 0.13203 0.43776 1.00000
  O33 O 0.63200 0.32603 0.02644 1.00000
  O34 O 0.13200 0.67397 0.47356 1.00000
  O35 O 0.42890 0.14879 0.36847 1.00000
  O36 O 0.86800 0.32603 0.52644 1.00000
  O37 O 0.07110 0.14879 0.86847 1.00000
  O38 O 0.57110 0.85121 0.63153 1.00000
  O39 O 0.92890 0.85121 0.13153 1.00000
  O40 O 0.36800 0.67397 0.97356 1.00000

获取直接链接