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Zr2Mn2FeB2Rh3

Alexandria ALEX

Alex-ID: agm010795800 · 空间群: P2/m (#10)

基础信息

化学式
Zr2Mn2FeB2Rh3
Alex-ID
agm010795800
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
259.23
ų
晶胞参数 a
3.1061
Å
晶胞参数 b
9.0552
Å
晶胞参数 c
9.2167
Å
α 角
90.07
°
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
Zr2Mn2FeB2Rh3
Zr
4.00 · 20.0%
Mn
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Rh
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
-0.5216
eV/atom
校正后总能量
-169.0459
eV
原始总能量
-169.0459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
14.1581
总磁矩
10.5769
μB

其他信息

原型 ID

AB2C2D2E3_4_spg10

分解产物

Zr3Rh4 Mn2B Zr2BRh6 ZrB2 Fe

计算时间

2024-06-28 19:52:18.559454

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: agm010795800).

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 agm010795800
data_agm010795800
_cell_length_a     3.10606
_cell_length_b     9.05519
_cell_length_c     9.21668
_cell_angle_alpha  90.06597
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.22756
_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
  Zr1 Zr 0.00000 0.82776 0.66767 1.00000
  Zr2 Zr 0.00000 0.17224 0.33233 1.00000
  Zr3 Zr 0.00000 0.67308 0.17291 1.00000
  Zr4 Zr 0.00000 0.32692 0.82709 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.28579 0.56587 1.00000
  Mn4 Mn 0.50000 0.71421 0.43413 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.38349 0.11642 1.00000
  B2 B 0.00000 0.61651 0.88358 1.00000
  B3 B 0.00000 0.12802 0.61101 1.00000
  B4 B 0.00000 0.87198 0.38899 1.00000
  Rh1 Rh 0.50000 0.21676 0.07006 1.00000
  Rh2 Rh 0.50000 0.78324 0.92994 1.00000
  Rh3 Rh 0.50000 0.43408 0.28328 1.00000
  Rh4 Rh 0.50000 0.56592 0.71672 1.00000
  Rh5 Rh 0.50000 0.92957 0.21987 1.00000
  Rh6 Rh 0.50000 0.07043 0.78013 1.00000
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