Sc2FeNi2B2Ir3

Alexandria ALEX

Alex-ID: agm010802188 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Sc2FeNi2B2Ir3

Alex-ID

agm010802188

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

256.60

Å³

晶胞参数 a

3.1164

晶胞参数 b

8.9460

晶胞参数 c

9.2039

α 角

90.00

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

Sc2FeNi2B2Ir3

4.00 · 20.0%

2.00 · 10.0%

4.00 · 20.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0741

eV/atom

形成能

-0.5880

eV/atom

校正后总能量

-157.0238

原始总能量

-157.0238

电子结构

间接带隙

0.0000

直接带隙

0.0103

费米能级态密度

9.5968

总磁矩

6.6367

μB

其他信息

原型 ID

AB2C2D2E3_0_spg55

分解产物

Sc2FeNi(BIr2)2 ScFeBIr2 Sc3B2Ir5 Sc2Ni4BIr2 FeB

计算时间

2024-05-09 10:18:49.357708

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: agm010802188).

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 agm010802188
data_agm010802188
_cell_length_a     3.11636
_cell_length_b     8.94603
_cell_length_c     9.20394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.59723
_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 0.00000 0.17347 0.67778 1.00000
  Sc2 Sc 0.00000 0.82653 0.32222 1.00000
  Sc3 Sc 0.00000 0.32653 0.17778 1.00000
  Sc4 Sc 0.00000 0.67347 0.82222 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.71536 0.57021 1.00000
  Ni2 Ni 0.50000 0.28464 0.42979 1.00000
  Ni3 Ni 0.50000 0.78464 0.07021 1.00000
  Ni4 Ni 0.50000 0.21536 0.92979 1.00000
  B1 B 0.00000 0.63398 0.11995 1.00000
  B2 B 0.00000 0.36602 0.88005 1.00000
  B3 B 0.00000 0.86602 0.61995 1.00000
  B4 B 0.00000 0.13398 0.38005 1.00000
  Ir1 Ir 0.50000 0.57499 0.28596 1.00000
  Ir2 Ir 0.50000 0.42501 0.71404 1.00000
  Ir3 Ir 0.50000 0.07499 0.21404 1.00000
  Ir4 Ir 0.50000 0.92501 0.78596 1.00000
  Ir5 Ir 0.50000 0.00000 0.50000 1.00000
  Ir6 Ir 0.50000 0.50000 0.00000 1.00000

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