Sc4UNi10(B2C)5

Alexandria ALEX

Alex-ID: agm011036634 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sc4UNi10(B2C)5

Alex-ID

agm011036634

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

308.19

Å³

晶胞参数 a

5.8314

晶胞参数 b

5.8314

晶胞参数 c

17.3618

α 角

70.94

β 角

70.94

γ 角

33.73

组成

元素组成（原子分数）

组成信息

化学式

Sc4UNi10(B2C)5

4.00 · 13.3%

1.00 · 3.3%

10.00 · 33.3%

5.00 · 16.7%

能量与稳定性

凸包上方能量

0.0222

eV/atom

形成能

-0.4572

eV/atom

校正后总能量

-221.0621

原始总能量

-221.0621

电子结构

间接带隙

0.0000

直接带隙

0.0110

费米能级态密度

16.1434

总磁矩

-1.6576

μB

其他信息

原型 ID

AB4C5D10E10_0_spg12

分解产物

UBC Sc3(Ni10B3)2 ScB2 UNiB4 C

计算时间

2024-09-25 16:19:01.151015

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: agm011036634).

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 agm011036634
data_agm011036634
_cell_length_a     5.83145
_cell_length_b     5.83145
_cell_length_c     17.36176
_cell_angle_alpha  70.93859
_cell_angle_beta   70.93859
_cell_angle_gamma  33.73373
_cell_volume       308.18683
_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
  Sc1 Sc 0.20787 0.20787 0.29665 1.00000
  Sc2 Sc 0.40100 0.40100 0.09824 1.00000
  Sc3 Sc 0.59900 0.59900 0.90176 1.00000
  Sc4 Sc 0.79213 0.79213 0.70335 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.30414 0.30414 0.44999 1.00000
  Ni2 Ni 0.09795 0.09795 0.65236 1.00000
  Ni3 Ni 0.89926 0.89926 0.85107 1.00000
  Ni4 Ni 0.70034 0.70034 0.04960 1.00000
  Ni5 Ni 0.50229 0.50229 0.24831 1.00000
  Ni6 Ni 0.69586 0.69586 0.55001 1.00000
  Ni7 Ni 0.49771 0.49771 0.75169 1.00000
  Ni8 Ni 0.29966 0.29966 0.95040 1.00000
  Ni9 Ni 0.10074 0.10074 0.14893 1.00000
  Ni10 Ni 0.90205 0.90205 0.34764 1.00000
  B1 B 0.28546 0.28546 0.57334 1.00000
  B2 B 0.08736 0.08736 0.77329 1.00000
  B3 B 0.88826 0.88826 0.97214 1.00000
  B4 B 0.68963 0.68963 0.17063 1.00000
  B5 B 0.48984 0.48984 0.37039 1.00000
  B6 B 0.71454 0.71454 0.42666 1.00000
  B7 B 0.51016 0.51016 0.62961 1.00000
  B8 B 0.31037 0.31037 0.82937 1.00000
  B9 B 0.11174 0.11174 0.02786 1.00000
  B10 B 0.91264 0.91264 0.22671 1.00000
  C1 C 0.39160 0.39160 0.60781 1.00000
  C2 C 0.19666 0.19666 0.80361 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.80334 0.80334 0.19639 1.00000
  C5 C 0.60840 0.60840 0.39219 1.00000

获取直接链接