Ca5Tm3(Sb3Rh4)4

Alexandria ALEX

Alex-ID: agm017447554 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ca5Tm3(Sb3Rh4)4

Alex-ID

agm017447554

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

734.91

Å³

晶胞参数 a

4.2798

晶胞参数 b

14.0811

晶胞参数 c

14.0807

α 角

120.00

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

Ca5Tm3(Sb3Rh4)4

5.00 · 13.9%

3.00 · 8.3%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-0.7687

eV/atom

校正后总能量

-218.1905

原始总能量

-218.1905

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.0739

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Ca(Sb2Rh3)2 Tm2SbRh5 Tm4Sb6Rh7 Ca4Sb6Rh7

计算时间

2025-03-25 06:11:42

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: agm017447554).

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 agm017447554
data_agm017447554
_cell_length_a     4.27980
_cell_length_b     14.08113
_cell_length_c     14.08073
_cell_angle_alpha  119.99585
_cell_angle_beta   89.99939
_cell_angle_gamma  90.00138
_cell_volume       734.91125
_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
  Ca1 Ca 0.49975 0.81629 0.00004 1.00000
  Ca2 Ca 0.50010 0.18385 0.18383 1.00000
  Ca3 Ca 0.50013 0.99998 0.81628 1.00000
  Ca4 Ca 0.00003 0.66667 0.33331 1.00000
  Ca5 Ca 0.00003 0.33331 0.66667 1.00000
  Tm1 Tm 0.00031 0.43554 0.99991 1.00000
  Tm2 Tm 0.99988 0.56439 0.56445 1.00000
  Tm3 Tm 0.99986 0.00004 0.43561 1.00000
  Sb1 Sb 0.00019 0.17861 0.00003 1.00000
  Sb2 Sb 0.99994 0.82133 0.82136 1.00000
  Sb3 Sb 0.99989 0.00006 0.17863 1.00000
  Sb4 Sb 0.49987 0.82132 0.30686 1.00000
  Sb5 Sb 0.50022 0.48559 0.17866 1.00000
  Sb6 Sb 0.50000 0.69310 0.51438 1.00000
  Sb7 Sb 0.50022 0.30677 0.82124 1.00000
  Sb8 Sb 0.49998 0.17876 0.48558 1.00000
  Sb9 Sb 0.49988 0.51441 0.69320 1.00000
  Sb10 Sb 0.99944 0.64494 0.00004 1.00000
  Sb11 Sb 0.00026 0.35515 0.35509 1.00000
  Sb12 Sb 0.00026 0.99995 0.64489 1.00000
  Rh1 Rh 0.50020 0.28385 0.00001 1.00000
  Rh2 Rh 0.49993 0.71611 0.71613 1.00000
  Rh3 Rh 0.49990 0.00005 0.28386 1.00000
  Rh4 Rh 0.99982 0.82364 0.19849 1.00000
  Rh5 Rh 0.00024 0.37492 0.17639 1.00000
  Rh6 Rh 0.00002 0.80147 0.62508 1.00000
  Rh7 Rh 0.00026 0.19840 0.82358 1.00000
  Rh8 Rh 0.00001 0.17647 0.37489 1.00000
  Rh9 Rh 0.99982 0.62508 0.80155 1.00000
  Rh10 Rh 0.49947 0.63782 0.12053 1.00000
  Rh11 Rh 0.50036 0.48276 0.36219 1.00000
  Rh12 Rh 0.50014 0.87945 0.51720 1.00000
  Rh13 Rh 0.50038 0.12048 0.63771 1.00000
  Rh14 Rh 0.50017 0.36232 0.48282 1.00000
  Rh15 Rh 0.49943 0.51714 0.87950 1.00000
  Rh16 Rh 0.99958 0.99994 0.99995 1.00000

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