V9Pd4Rh11

Alexandria ALEX

Alex-ID: agm005742015 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

V9Pd4Rh11

Alex-ID

agm005742015

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

340.67

Å³

晶胞参数 a

2.7526

晶胞参数 b

11.3451

晶胞参数 c

11.3451

α 角

105.94

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

V9Pd4Rh11

9.00 · 37.5%

4.00 · 16.7%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.0621

eV/atom

形成能

-0.2970

eV/atom

校正后总能量

-190.8325

原始总能量

-190.8325

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

24.0349

总磁矩

2.9543

μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

VPd2 VRh3 VRh

计算时间

2023-07-11 14:19:29.834195

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: agm005742015).

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 agm005742015
data_agm005742015
_cell_length_a     2.75263
_cell_length_b     11.34512
_cell_length_c     11.34512
_cell_angle_alpha  105.94046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.67287
_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
  V1 V 0.50000 0.58823 0.15911 1.00000
  V2 V 0.50000 0.41177 0.84089 1.00000
  V3 V 0.50000 0.15911 0.58823 1.00000
  V4 V 0.50000 0.84089 0.41177 1.00000
  V5 V 0.50000 0.80207 0.99862 1.00000
  V6 V 0.50000 0.19793 0.00138 1.00000
  V7 V 0.50000 0.99862 0.80207 1.00000
  V8 V 0.50000 0.00138 0.19793 1.00000
  V9 V 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.58427 0.73753 1.00000
  Pd2 Pd 0.50000 0.41573 0.26247 1.00000
  Pd3 Pd 0.50000 0.73753 0.58427 1.00000
  Pd4 Pd 0.50000 0.26247 0.41573 1.00000
  Rh1 Rh 0.00000 0.60572 0.96818 1.00000
  Rh2 Rh 0.00000 0.39428 0.03182 1.00000
  Rh3 Rh 0.00000 0.96818 0.60572 1.00000
  Rh4 Rh 0.00000 0.03182 0.39428 1.00000
  Rh5 Rh 0.00000 0.63554 0.36446 1.00000
  Rh6 Rh 0.00000 0.36446 0.63554 1.00000
  Rh7 Rh 0.00000 0.79715 0.20285 1.00000
  Rh8 Rh 0.00000 0.20285 0.79715 1.00000
  Rh9 Rh 0.00000 0.00000 0.00000 1.00000
  Rh10 Rh 0.00000 0.80581 0.80581 1.00000
  Rh11 Rh 0.00000 0.19419 0.19419 1.00000

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