ScZn6
传统材料 TRAMP-ID: mp-1219746 · 空间群: Immm (#71)
基础信息
化学式
ScZn6
MP-ID
mp-1219746
元素数
2
位点数
84
密度
6.9076
g/cm³
体积
1,261.81
ų
晶胞参数 a
11.7911
Å
晶胞参数 b
11.7911
Å
晶胞参数 c
11.7911
Å
α 角
70.06
°
β 角
70.32
°
γ 角
108.80
°
空间群
Immm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oI
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.23421
eV/atom
能量/原子
-2.21863
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.2186
eV/atom
体积/原子
15.02
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Zn · 0.857
元素家族
N/A
溶质分数
0.143
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.869
家族
Zn-based Alloy
基质元素
Zn · 0.857
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1219746
参考引用
The crystal structure and related material properties of ScZn6 were obtained from the Materials Project database (MP-ID: mp-1219746, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_ScZn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.79109427
_cell_length_b 11.79109427
_cell_length_c 11.79109427
_cell_angle_alpha 70.06484361
_cell_angle_beta 70.31836499
_cell_angle_gamma 108.79905525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScZn6
_chemical_formula_sum 'Sc12 Zn72'
_cell_volume 1261.80871867
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.80835509 0.51054357 0.29781253 1.0
Sc Sc1 1 0.19164491 0.48945643 0.70218747 1.0
Sc Sc2 1 0.80835509 0.10616662 0.70218747 1.0
Sc Sc3 1 0.19164491 0.89383338 0.29781253 1.0
Sc Sc4 1 0.70157316 0.18636575 0.11206109 1.0
Sc Sc5 1 0.29842684 0.81363425 0.88793891 1.0
Sc Sc6 1 0.29842684 0.18636575 0.51520842 1.0
Sc Sc7 1 0.70157316 0.81363425 0.48479158 1.0
Sc Sc8 1 0.49361476 0.30251591 0.80890116 1.0
Sc Sc9 1 0.50638524 0.69748409 0.19109884 1.0
Sc Sc10 1 0.88858293 0.69748409 0.80890116 1.0
Sc Sc11 1 0.11141707 0.30251591 0.19109884 1.0
Zn Zn12 1 0.19012241 0.50000000 0.30987759 1.0
Zn Zn13 1 0.80987759 0.50000000 0.69012241 1.0
Zn Zn14 1 0.30753561 0.80753561 0.50000000 1.0
Zn Zn15 1 0.69246439 0.19246439 0.50000000 1.0
Zn Zn16 1 0.50000000 0.69196487 0.80803513 1.0
Zn Zn17 1 0.50000000 0.30803513 0.19196487 1.0
Zn Zn18 1 0.77948695 0.45258518 0.08199666 1.0
Zn Zn19 1 0.46541916 0.54741482 0.67309823 1.0
Zn Zn20 1 0.53458084 0.86148361 0.91800334 1.0
Zn Zn21 1 0.22051305 0.13851639 0.32690177 1.0
Zn Zn22 1 0.68637805 0.22428286 0.85712394 1.0
Zn Zn23 1 0.08140679 0.54350199 0.14287606 1.0
Zn Zn24 1 0.31362195 0.45649801 0.46209519 1.0
Zn Zn25 1 0.91859321 0.77571714 0.53790481 1.0
Zn Zn26 1 0.54045353 0.31354807 0.54564965 1.0
Zn Zn27 1 0.45954647 0.91389882 0.22690446 1.0
Zn Zn28 1 0.14080228 0.68645193 0.77309554 1.0
Zn Zn29 1 0.85919772 0.08610118 0.45435035 1.0
Zn Zn30 1 0.22051305 0.54741482 0.91800334 1.0
Zn Zn31 1 0.53458084 0.45258518 0.32690177 1.0
Zn Zn32 1 0.46541916 0.13851639 0.08199666 1.0
Zn Zn33 1 0.77948695 0.86148361 0.67309823 1.0
Zn Zn34 1 0.31362195 0.77571714 0.14287606 1.0
Zn Zn35 1 0.91859321 0.45649801 0.85712394 1.0
Zn Zn36 1 0.68637805 0.54350199 0.53790481 1.0
Zn Zn37 1 0.08140679 0.22428286 0.46209519 1.0
Zn Zn38 1 0.45954647 0.68645193 0.45435035 1.0
Zn Zn39 1 0.54045353 0.08610118 0.77309554 1.0
Zn Zn40 1 0.85919772 0.31354807 0.22690446 1.0
Zn Zn41 1 0.14080228 0.91389882 0.54564965 1.0
Zn Zn42 1 0.73999298 0.64520332 0.09478966 1.0
Zn Zn43 1 0.26000702 0.35479668 0.90521034 1.0
Zn Zn44 1 0.73999298 0.83478265 0.90521034 1.0
Zn Zn45 1 0.26000702 0.16521735 0.09478966 1.0
Zn Zn46 1 0.90716945 0.23764556 0.85518599 1.0
Zn Zn47 1 0.09283055 0.76235444 0.14481401 1.0
Zn Zn48 1 0.09283055 0.23764556 0.66952289 1.0
Zn Zn49 1 0.90716945 0.76235444 0.33047711 1.0
Zn Zn50 1 0.32214754 0.09059735 0.76844981 1.0
Zn Zn51 1 0.67785246 0.90940265 0.23155019 1.0
Zn Zn52 1 0.14095284 0.90940265 0.76844981 1.0
Zn Zn53 1 0.85904716 0.09059735 0.23155019 1.0
Zn Zn54 1 0.99811606 0.67644644 0.99884937 1.0
Zn Zn55 1 0.32470519 0.32355356 0.67833038 1.0
Zn Zn56 1 0.67529481 0.99696543 0.00115063 1.0
Zn Zn57 1 0.00188394 0.00303457 0.32166962 1.0
Zn Zn58 1 0.00188394 0.32355356 0.00115063 1.0
Zn Zn59 1 0.67529481 0.67644644 0.32166962 1.0
Zn Zn60 1 0.32470519 0.00303457 0.99884937 1.0
Zn Zn61 1 0.99811606 0.99696543 0.67833038 1.0
Zn Zn62 1 0.59499835 0.24707076 0.34792660 1.0
Zn Zn63 1 0.40500165 0.75292924 0.65207340 1.0
Zn Zn64 1 0.59499835 0.94292395 0.65207340 1.0
Zn Zn65 1 0.40500165 0.05707605 0.34792660 1.0
Zn Zn66 1 0.65515173 0.40277786 0.94207041 1.0
Zn Zn67 1 0.34484827 0.59722214 0.05792959 1.0
Zn Zn68 1 0.34484827 0.40277786 0.25237487 1.0
Zn Zn69 1 0.65515173 0.59722214 0.74762513 1.0
Zn Zn70 1 0.75264340 0.34752312 0.59488073 1.0
Zn Zn71 1 0.24735660 0.65247688 0.40512027 1.0
Zn Zn72 1 0.05759615 0.65247688 0.59488073 1.0
Zn Zn73 1 0.94240385 0.34752312 0.40512027 1.0
Zn Zn74 1 0.40557120 0.00000000 0.59442880 1.0
Zn Zn75 1 0.59442880 0.00000000 0.40557120 1.0
Zn Zn76 1 0.58775080 0.58775080 -0.00000000 1.0
Zn Zn77 1 0.41224920 0.41224920 -0.00000000 1.0
Zn Zn78 1 0.00000000 0.40517397 0.59482603 1.0
Zn Zn79 1 0.00000000 0.59482603 0.40517397 1.0
Zn Zn80 1 0.91404118 0.82464397 0.08939721 1.0
Zn Zn81 1 0.08595882 0.17535603 0.91060279 1.0
Zn Zn82 1 0.91404118 0.00343840 0.91060279 1.0
Zn Zn83 1 0.08595882 0.99656160 0.08939721 1.0