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Cr7Ni20Mo3

Alexandria ALEX

Alex-ID: agm006232156 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Cr7Ni20Mo3
Alex-ID
agm006232156
元素数
3
位点数
60
空间群
P1 (#1)
晶系
triclinic
体积
689.90
ų
晶胞参数 a
6.2180
Å
晶胞参数 b
6.2180
Å
晶胞参数 c
19.0066
Å
α 角
90.00
°
β 角
96.31
°
γ 角
109.05
°

组成

元素组成（原子分数）
组成信息
化学式
Cr7Ni20Mo3
Cr
14.00 · 23.3%
Ni
40.00 · 66.7%
Mo
6.00 · 10.0%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-0.0427
eV/atom
校正后总能量
-433.6299
eV
原始总能量
-433.6299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
55.8518
总磁矩
1.5362
μB

其他信息

原型 ID

A3B7C20_2_spg1

分解产物

Ni4Mo Cr CrNi2

计算时间

2024-11-10 00:27:39

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: agm006232156).

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 agm006232156
data_agm006232156
_cell_length_a     6.21797
_cell_length_b     6.21799
_cell_length_c     19.00656
_cell_angle_alpha  89.99756
_cell_angle_beta   96.30728
_cell_angle_gamma  109.05174
_cell_volume       689.89788
_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
  Cr1 Cr 0.79966 0.59981 0.79938 1.00000
  Cr2 Cr 0.29985 0.09971 0.79946 1.00000
  Cr3 Cr 0.54829 0.84811 0.79942 1.00000
  Cr4 Cr 0.05122 0.35145 0.79938 1.00000
  Cr5 Cr 0.59802 0.20419 0.60130 1.00000
  Cr6 Cr 0.34966 0.44925 0.60148 1.00000
  Cr7 Cr 0.10245 0.69677 0.60144 1.00000
  Cr8 Cr 0.90045 0.30109 0.40208 1.00000
  Cr9 Cr 0.65291 0.54548 0.40216 1.00000
  Cr10 Cr 0.14975 0.05439 0.40212 1.00000
  Cr11 Cr 0.44963 0.15021 0.19972 1.00000
  Cr12 Cr 0.49528 0.50218 0.99736 1.00000
  Cr13 Cr 0.00278 0.99716 0.99741 1.00000
  Cr14 Cr 0.24979 0.75015 0.99731 1.00000
  Ni1 Ni 0.39962 0.46628 0.73316 1.00000
  Ni2 Ni 0.89988 0.96754 0.73464 1.00000
  Ni3 Ni 0.14801 0.71790 0.73284 1.00000
  Ni4 Ni 0.65095 0.21533 0.73247 1.00000
  Ni5 Ni 0.20545 0.06783 0.53405 1.00000
  Ni6 Ni 0.44662 0.81473 0.53560 1.00000
  Ni7 Ni 0.95201 0.32070 0.53407 1.00000
  Ni8 Ni 0.69666 0.56391 0.53403 1.00000
  Ni9 Ni 0.50281 0.16998 0.33402 1.00000
  Ni10 Ni 0.24734 0.41393 0.33542 1.00000
  Ni11 Ni 0.75574 0.91785 0.33515 1.00000
  Ni12 Ni 0.99694 0.66502 0.33567 1.00000
  Ni13 Ni 0.54860 0.51224 0.12976 1.00000
  Ni14 Ni 0.05061 0.01792 0.12983 1.00000
  Ni15 Ni 0.29944 0.76911 0.12968 1.00000
  Ni16 Ni 0.79600 0.26546 0.13136 1.00000
  Ni17 Ni 0.34484 0.11443 0.93085 1.00000
  Ni18 Ni 0.10228 0.36935 0.93036 1.00000
  Ni19 Ni 0.59641 0.86230 0.93034 1.00000
  Ni20 Ni 0.85076 0.62031 0.93036 1.00000
  Ni21 Ni 0.74811 0.57976 0.66822 1.00000
  Ni22 Ni 0.25492 0.08526 0.66832 1.00000
  Ni23 Ni 0.49663 0.83094 0.66871 1.00000
  Ni24 Ni 0.00336 0.33768 0.66838 1.00000
  Ni25 Ni 0.55452 0.18598 0.46905 1.00000
  Ni26 Ni 0.80528 0.93548 0.46794 1.00000
  Ni27 Ni 0.29890 0.42996 0.46940 1.00000
  Ni28 Ni 0.04653 0.68278 0.46943 1.00000
  Ni29 Ni 0.84838 0.28291 0.26969 1.00000
  Ni30 Ni 0.59963 0.53133 0.26971 1.00000
  Ni31 Ni 0.10536 0.03390 0.26965 1.00000
  Ni32 Ni 0.35165 0.78674 0.26803 1.00000
  Ni33 Ni 0.90099 0.63711 0.06377 1.00000
  Ni34 Ni 0.39575 0.13148 0.06573 1.00000
  Ni35 Ni 0.64756 0.87840 0.06401 1.00000
  Ni36 Ni 0.15163 0.38681 0.06401 1.00000
  Ni37 Ni 0.69972 0.23212 0.86426 1.00000
  Ni38 Ni 0.45110 0.48133 0.86600 1.00000
  Ni39 Ni 0.94883 0.98480 0.86630 1.00000
  Ni40 Ni 0.19993 0.73338 0.86574 1.00000
  Mo1 Mo 0.85135 0.95081 0.60152 1.00000
  Mo2 Mo 0.40057 0.80035 0.40201 1.00000
  Mo3 Mo 0.94981 0.65005 0.19971 1.00000
  Mo4 Mo 0.69494 0.90486 0.19970 1.00000
  Mo5 Mo 0.20566 0.39436 0.19971 1.00000
  Mo6 Mo 0.74816 0.24935 0.99736 1.00000
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