BaSr3Rh

Alexandria ALEX

Alex-ID: agm003147378 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

BaSr3Rh

Alex-ID

agm003147378

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

926.14

Å³

晶胞参数 a

27.1832

晶胞参数 b

7.1337

晶胞参数 c

11.4877

α 角

90.00

β 角

155.43

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BaSr3Rh

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1406

eV/atom

形成能

-0.1750

eV/atom

校正后总能量

-60.8703

原始总能量

-60.8703

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

16.6463

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1265_spg14

分解产物

Ba(Sr3Rh)2 Ba

计算时间

2016-05-01 04:57:50

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: agm003147378).

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 agm003147378
data_agm003147378
_cell_length_a     27.18324
_cell_length_b     7.13373
_cell_length_c     11.48767
_cell_angle_alpha  90.00000
_cell_angle_beta   155.43379
_cell_angle_gamma  90.00000
_cell_volume       926.13906
_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
  Sr1 Sr 0.17017 0.25270 0.51050 1.00000
  Sr2 Sr 0.82983 0.74730 0.48950 1.00000
  Sr3 Sr 0.32983 0.75270 0.98950 1.00000
  Sr4 Sr 0.67017 0.24730 0.01050 1.00000
  Sr5 Sr 0.28400 0.26325 0.10000 1.00000
  Sr6 Sr 0.71600 0.73675 0.90000 1.00000
  Sr7 Sr 0.21600 0.76325 0.40000 1.00000
  Sr8 Sr 0.78400 0.23675 0.60000 1.00000
  Sr9 Sr 0.57762 0.76987 0.23327 1.00000
  Sr10 Sr 0.42238 0.23013 0.76673 1.00000
  Sr11 Sr 0.92238 0.26987 0.26673 1.00000
  Sr12 Sr 0.07762 0.73013 0.73327 1.00000
  Rh1 Rh 0.12916 0.50371 0.62726 1.00000
  Rh2 Rh 0.87084 0.49629 0.37274 1.00000
  Rh3 Rh 0.37084 0.00371 0.87274 1.00000
  Rh4 Rh 0.62916 0.99629 0.12726 1.00000
  Ba1 Ba 0.46224 0.76142 0.63444 1.00000
  Ba2 Ba 0.53776 0.23858 0.36556 1.00000
  Ba3 Ba 0.03776 0.26142 0.86556 1.00000
  Ba4 Ba 0.96224 0.73858 0.13444 1.00000

获取直接链接