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Nb2CrB2Os3Ru2

Alexandria ALEX

Alex-ID: agm010817201 · 空间群: Pbam (#55)

基础信息

化学式
Nb2CrB2Os3Ru2
Alex-ID
agm010817201
元素数
5
位点数
20
空间群
Pbam (#55)
晶系
orthorhombic
体积
261.97
ų
晶胞参数 a
2.9630
Å
晶胞参数 b
9.3859
Å
晶胞参数 c
9.4199
Å
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
Nb2CrB2Os3Ru2
Nb
4.00 · 20.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0242
eV/atom
形成能
-0.3388
eV/atom
校正后总能量
-197.4933
eV
原始总能量
-197.4933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
11.3467
总磁矩
2.2992
μB

其他信息

原型 ID

AB2C2D2E3_0_spg55

分解产物

Nb3B2Ru5 CrOs7 Nb2Cr3B4 NbB Os

计算时间

2024-10-26 09:44:02.181091

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: agm010817201).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010817201
data_agm010817201
_cell_length_a     2.96303
_cell_length_b     9.38588
_cell_length_c     9.41988
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.97285
_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
  Nb1 Nb 0.00000 0.17757 0.67791 1.00000
  Nb2 Nb 0.00000 0.82243 0.32209 1.00000
  Nb3 Nb 0.00000 0.32243 0.17791 1.00000
  Nb4 Nb 0.00000 0.67757 0.82209 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.62352 0.12359 1.00000
  B2 B 0.00000 0.37648 0.87641 1.00000
  B3 B 0.00000 0.87648 0.62359 1.00000
  B4 B 0.00000 0.12352 0.37641 1.00000
  Os1 Os 0.50000 0.56968 0.28618 1.00000
  Os2 Os 0.50000 0.43032 0.71382 1.00000
  Os3 Os 0.50000 0.06968 0.21382 1.00000
  Os4 Os 0.50000 0.93032 0.78618 1.00000
  Os5 Os 0.50000 0.00000 0.50000 1.00000
  Os6 Os 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.71402 0.56988 1.00000
  Ru2 Ru 0.50000 0.28598 0.43012 1.00000
  Ru3 Ru 0.50000 0.78598 0.06988 1.00000
  Ru4 Ru 0.50000 0.21402 0.93012 1.00000
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