Ba8MgRh4

Alexandria ALEX

Alex-ID: agm097399402 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Ba8MgRh4

Alex-ID

agm097399402

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

503.33

Å³

晶胞参数 a

4.4079

晶胞参数 b

13.0076

晶胞参数 c

12.9727

α 角

42.59

β 角

90.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba8MgRh4

8.00 · 61.5%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0980

eV/atom

形成能

-0.1231

eV/atom

校正后总能量

-47.9832

原始总能量

-47.9832

电子结构

间接带隙

0.0000

直接带隙

0.0644

费米能级态密度

8.0379

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1736_spg8

分解产物

Ba3Rh MgRh BaRh

计算时间

2025-06-16 20:22:48

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: agm097399402).

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 agm097399402
data_agm097399402
_cell_length_a     4.40786
_cell_length_b     13.00763
_cell_length_c     12.97267
_cell_angle_alpha  42.58651
_cell_angle_beta   90.00936
_cell_angle_gamma  90.00196
_cell_volume       503.33024
_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 0.23079 0.36718 0.07671 1.00000
  Ba2 Ba 0.23094 0.63760 0.14273 1.00000
  Ba3 Ba 0.23080 0.61998 0.45127 1.00000
  Ba4 Ba 0.23083 0.13379 0.75147 1.00000
  Ba5 Ba 0.73099 0.98414 0.32102 1.00000
  Ba6 Ba 0.73093 0.24240 0.41797 1.00000
  Ba7 Ba 0.73103 0.30501 0.85013 1.00000
  Ba8 Ba 0.73104 0.79998 0.72636 1.00000
  Mg1 Mg 0.73051 0.91003 0.10094 1.00000
  Rh1 Rh 0.23064 0.03549 0.08077 1.00000
  Rh2 Rh 0.73043 0.53554 0.06663 1.00000
  Rh3 Rh 0.73046 0.39082 0.55015 1.00000
  Rh4 Rh 0.23059 0.03803 0.46386 1.00000

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