基础信息
化学式
Fe6Ni9S20
MP-ID
mp-1333995
元素数
3
位点数
70
密度
4.8339
g/cm³
体积
1,033.73
ų
晶胞参数 a
6.5792
Å
晶胞参数 b
6.6764
Å
晶胞参数 c
27.2303
Å
α 角
96.33
°
β 角
90.21
°
γ 角
119.37
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.62 | 5.6740 | 16.2 | (1,0,-1) |
| 16.41 | 5.4008 | 14.5 | (0,0,5) |
| 16.48 | 5.3777 | 14.9 | (1,-1,2) |
| 17.47 | 5.0752 | 10.1 | (0,1,2) |
| 24.33 | 3.6577 | 32.8 | (1,0,-6) |
| 26.87 | 3.3176 | 24.2 | (1,-2,0) |
| 27.10 | 3.2907 | 26.7 | (1,-1,7) |
| 27.32 | 3.2642 | 26.1 | (2,-1,1) |
| 27.40 | 3.2549 | 21.7 | (1,1,1) |
| 28.56 | 3.1251 | 57.3 | (1,1,-4) |
| 28.87 | 3.0921 | 46.2 | (0,1,-8) |
| 29.46 | 3.0318 | 17.9 | (0,1,7) |
| 30.03 | 2.9756 | 47.5 | (1,-2,5) |
| 30.18 | 2.9611 | 41.5 | (2,-1,-4) |
| 30.74 | 2.9085 | 41.5 | (0,2,-1) |
| 31.60 | 2.8313 | 43.7 | (1,-1,-8) |
| 31.71 | 2.8214 | 41.6 | (2,-2,-1) |
| 33.20 | 2.6984 | 33.5 | (1,-2,-5) |
| 33.50 | 2.6752 | 34.7 | (2,0,3) |
| 33.80 | 2.6516 | 31.0 | (2,-1,6) |
| 34.67 | 2.5872 | 31.8 | (1,0,9) |
| 34.71 | 2.5846 | 100.0 | (0,2,-6) |
| 35.33 | 2.5403 | 30.2 | (1,1,6) |
| 38.35 | 2.3472 | 74.4 | (2,-2,-6) |
能量属性
形成能/原子
-0.45814
eV/atom
能量/原子
-5.76069
eV/atom
凸包距离
0.3558
eV/atom
未修正能量
-5.4733
eV/atom
体积/原子
14.77
ų
c/a 比
4.1388
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
0.6814
μB
磁有序
FiM
磁性位点数
11
磁化强度/体积
0.000660
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
S · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.325
家族
S-rich Multi-Component
基质元素
S · 0.571
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1333995
参考引用
The crystal structure and related material properties of Fe6Ni9S20 were obtained from the Materials Project database (MP-ID: mp-1333995, 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_Fe6Ni9S20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57922500
_cell_length_b 6.67640025
_cell_length_c 27.23032047
_cell_angle_alpha 96.33467012
_cell_angle_beta 90.20745797
_cell_angle_gamma 119.36699707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe6Ni9S20
_chemical_formula_sum 'Fe12 Ni18 S40'
_cell_volume 1033.73439618
_cell_formula_units_Z 2
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
Fe Fe0 1 0.35068400 0.42686100 0.22702500 1.0
Fe Fe1 1 0.59069300 0.29984500 0.10040500 1.0
Fe Fe2 1 0.11010700 0.29972300 0.10009500 1.0
Fe Fe3 1 0.79876300 0.89878200 0.30038200 1.0
Fe Fe4 1 0.89393600 0.68711300 0.40442100 1.0
Fe Fe5 1 0.99591900 0.50046400 0.49943800 1.0
Fe Fe6 1 0.50466200 0.50015000 0.49965500 1.0
Fe Fe7 1 0.10526200 0.30984700 0.59660500 1.0
Fe Fe8 1 0.20146000 0.10003200 0.69978600 1.0
Fe Fe9 1 0.29359000 0.88886800 0.80393700 1.0
Fe Fe10 1 0.38404100 0.70391000 0.89687100 1.0
Fe Fe11 1 0.91983600 0.70415600 0.89740300 1.0
Ni Ni12 1 0.15013200 0.82623200 0.02508800 1.0
Ni Ni13 1 0.69881600 0.09833300 0.20054900 1.0
Ni Ni14 1 0.54814400 0.02189300 0.42411200 1.0
Ni Ni15 1 0.60194100 0.80296000 0.10085600 1.0
Ni Ni16 1 0.04862500 0.76859900 0.17516400 1.0
Ni Ni17 1 0.29722100 0.89717800 0.30045400 1.0
Ni Ni18 1 0.75240500 0.63175600 0.62580300 1.0
Ni Ni19 1 0.80051400 0.40080600 0.30063500 1.0
Ni Ni20 1 0.24761000 0.36736800 0.37467100 1.0
Ni Ni21 1 0.94571000 0.21941100 0.82321200 1.0
Ni Ni22 1 0.00132500 0.00209300 0.50024500 1.0
Ni Ni23 1 0.45075900 0.97375200 0.57560600 1.0
Ni Ni24 1 0.69971500 0.10005000 0.69973700 1.0
Ni Ni25 1 0.19976400 0.59932900 0.69983800 1.0
Ni Ni26 1 0.64848700 0.56981600 0.77391100 1.0
Ni Ni27 1 0.50131600 0.50254500 0.99901000 1.0
Ni Ni28 1 0.40378200 0.21021300 0.89984300 1.0
Ni Ni29 1 0.84635400 0.16825300 0.97489500 1.0
S S30 1 0.30914700 0.63660500 0.05253600 1.0
S S31 1 0.40117600 0.44966000 0.14859900 1.0
S S32 1 0.77515600 0.63647700 0.05245300 1.0
S S33 1 0.30988500 0.17053700 0.05121600 1.0
S S34 1 0.89055000 0.42662700 0.14744100 1.0
S S35 1 0.50523800 0.24341400 0.25151800 1.0
S S36 1 0.42147200 0.96504200 0.14804500 1.0
S S37 1 0.80077800 0.15665700 0.05573800 1.0
S S38 1 0.60446700 0.04862800 0.34431700 1.0
S S39 1 0.98591600 0.23685300 0.25246600 1.0
S S40 1 0.89681500 0.96555400 0.14835100 1.0
S S41 1 0.51020300 0.76172000 0.25224600 1.0
S S42 1 0.07938600 0.01824400 0.35004700 1.0
S S43 1 0.70835700 0.83747200 0.45183400 1.0
S S44 1 0.62607000 0.56652000 0.34986700 1.0
S S45 1 0.99354800 0.74822200 0.25558800 1.0
S S46 1 0.17813600 0.83851400 0.45201900 1.0
S S47 1 0.80305000 0.65099200 0.54553900 1.0
S S48 1 0.08664000 0.55919700 0.35059800 1.0
S S49 1 0.70171800 0.35662300 0.45205800 1.0
S S50 1 0.29567400 0.63753200 0.54705900 1.0
S S51 1 0.91243400 0.43915600 0.65021500 1.0
S S52 1 0.82222400 0.16406300 0.54813800 1.0
S S53 1 0.19925300 0.35370500 0.45497400 1.0
S S54 1 0.00524000 0.24785000 0.74390200 1.0
S S55 1 0.37502900 0.43330600 0.65064700 1.0
S S56 1 0.29451300 0.16423100 0.54850300 1.0
S S57 1 0.91908400 0.97959800 0.65030400 1.0
S S58 1 0.11203700 0.04223500 0.85120600 1.0
S S59 1 0.48204200 0.22209000 0.74936200 1.0
S S60 1 0.02561300 0.76657900 0.74894400 1.0
S S61 1 0.20563100 0.85799600 0.94488300 1.0
S S62 1 0.39435900 0.94946800 0.65512400 1.0
S S63 1 0.57682000 0.04321500 0.85151000 1.0
S S64 1 0.10004800 0.55416400 0.84956900 1.0
S S65 1 0.48748000 0.76079000 0.74941700 1.0
S S66 1 0.69036900 0.82827000 0.94491800 1.0
S S67 1 0.22097200 0.37007800 0.94732200 1.0
S S68 1 0.60225700 0.56205200 0.85454600 1.0
S S69 1 0.69964300 0.36972200 0.94732700 1.0
