基础信息
化学式
Ca17(Y7S19)2
MP-ID
mp-686346
元素数
3
位点数
69
密度
3.0244
g/cm³
体积
1,726.48
ų
晶胞参数 a
6.9142
Å
晶胞参数 b
6.9142
Å
晶胞参数 c
65.1764
Å
α 角
85.85
°
β 角
85.85
°
γ 角
33.76
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 1.36 | 64.9896 | 100.0 | (0,0,1) |
| 2.72 | 32.4948 | 3.3 | (0,0,2) |
| 13.39 | 6.6141 | 2.0 | (1,1,1) |
| 13.42 | 6.5974 | 1.7 | (1,1,0) |
| 13.59 | 6.5143 | 5.9 | (1,1,-1) |
| 13.90 | 6.3721 | 1.8 | (1,1,-2) |
| 14.33 | 6.1822 | 1.8 | (1,1,-3) |
| 26.03 | 3.4227 | 1.8 | (1,0,9) |
| 27.23 | 3.2754 | 1.8 | (1,0,-10) |
| 31.59 | 2.8325 | 26.9 | (2,1,8) |
| 31.60 | 2.8314 | 13.2 | (1,1,-20) |
| 45.16 | 2.0076 | 4.6 | (1,-1,0) |
| 45.20 | 2.0062 | 9.0 | (1,0,28) |
| 45.37 | 1.9988 | 8.8 | (3,2,-12) |
| 45.39 | 1.9982 | 4.4 | (3,3,16) |
| 56.16 | 1.6377 | 4.5 | (2,0,-20) |
| 56.20 | 1.6366 | 2.2 | (2,2,36) |
| 56.51 | 1.6286 | 2.1 | (4,4,-4) |
| 65.96 | 1.4162 | 2.7 | (4,2,16) |
| 65.99 | 1.4157 | 1.3 | (2,2,-40) |
| 74.81 | 1.2691 | 1.9 | (3,0,8) |
| 74.85 | 1.2685 | 1.8 | (3,1,36) |
| 74.87 | 1.2682 | 1.7 | (1,0,-48) |
| 75.11 | 1.2648 | 1.8 | (5,3,-4) |
能量属性
形成能/原子
-2.16981
eV/atom
能量/原子
-12.45003
eV/atom
凸包距离
0.2457
eV/atom
未修正能量
-5.9518
eV/atom
体积/原子
25.02
ų
c/a 比
9.4265
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
3.3827
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.001960
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 · 0.551
元素家族
N/A
溶质分数
0.449
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.377
家族
S-rich Multi-Component
基质元素
S · 0.551
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-686346
参考引用
The crystal structure and related material properties of Ca17(Y7S19)2 were obtained from the Materials Project database (MP-ID: mp-686346, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca17(Y7S19)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91418257
_cell_length_b 6.91418257
_cell_length_c 65.17636040
_cell_angle_alpha 85.84885152
_cell_angle_beta 85.84885152
_cell_angle_gamma 33.75851670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca17(Y7S19)2
_chemical_formula_sum 'Ca17 Y14 S38'
_cell_volume 1726.47851038
_cell_formula_units_Z 1
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
Ca Ca0 1 0.00465700 0.00465700 0.99991300 1.0
Ca Ca1 1 0.78973500 0.78973500 0.57876100 1.0
Ca Ca2 1 0.26323600 0.26323600 0.52606100 1.0
Ca Ca3 1 0.47418300 0.47418300 0.44749600 1.0
Ca Ca4 1 0.94756800 0.94756800 0.39460300 1.0
Ca Ca5 1 0.42023800 0.42023800 0.34242500 1.0
Ca Ca6 1 0.63135300 0.63135300 0.26247700 1.0
Ca Ca7 1 0.89552100 0.89552100 0.28930900 1.0
Ca Ca8 1 0.10546300 0.10546300 0.20974800 1.0
Ca Ca9 1 0.36877500 0.36877500 0.23612800 1.0
Ca Ca10 1 0.57917200 0.57917200 0.15708500 1.0
Ca Ca11 1 0.84231600 0.84231600 0.18340700 1.0
Ca Ca12 1 0.05297500 0.05297500 0.10451200 1.0
Ca Ca13 1 0.31604200 0.31604200 0.13081400 1.0
Ca Ca14 1 0.52670200 0.52670200 0.05206200 1.0
Ca Ca15 1 0.78960900 0.78960900 0.07823700 1.0
Ca Ca16 1 0.26239200 0.26239200 0.02461000 1.0
Y Y17 1 0.47331200 0.47331200 0.94764500 1.0
Y Y18 1 0.94777000 0.94777000 0.89473700 1.0
Y Y19 1 0.89468200 0.89468200 0.78945600 1.0
Y Y20 1 0.42105900 0.42105900 0.84215000 1.0
Y Y21 1 0.36895100 0.36895100 0.73652200 1.0
Y Y22 1 0.31138000 0.31138000 0.63517500 1.0
Y Y23 1 0.84094600 0.84094600 0.68647600 1.0
Y Y24 1 0.05171700 0.05171700 0.60727500 1.0
Y Y25 1 0.52774500 0.52774500 0.55149900 1.0
Y Y26 1 0.73523900 0.73523900 0.47423500 1.0
Y Y27 1 0.00094600 0.00094600 0.49977600 1.0
Y Y28 1 0.20994300 0.20994300 0.42104800 1.0
Y Y29 1 0.15814200 0.15814200 0.31655600 1.0
Y Y30 1 0.68431500 0.68431500 0.36858200 1.0
S S31 1 0.37665700 0.37665700 0.98576900 1.0
S S32 1 0.85675400 0.85675400 0.93369500 1.0
S S33 1 0.09194600 0.09194600 0.95958800 1.0
S S34 1 0.33091200 0.33091200 0.88123500 1.0
S S35 1 0.56359700 0.56359700 0.90830600 1.0
S S36 1 0.80456000 0.80456000 0.82851800 1.0
S S37 1 0.03774400 0.03774400 0.85570600 1.0
S S38 1 0.27861200 0.27861200 0.77582900 1.0
S S39 1 0.51160600 0.51160600 0.80321600 1.0
S S40 1 0.75052800 0.75052800 0.72347100 1.0
S S41 1 0.98445800 0.98445800 0.75067900 1.0
S S42 1 0.22378100 0.22378100 0.66933700 1.0
S S43 1 0.45881300 0.45881300 0.69726800 1.0
S S44 1 0.68417000 0.68417000 0.61668600 1.0
S S45 1 0.94182100 0.94182100 0.64164700 1.0
S S46 1 0.15341300 0.15341300 0.56585300 1.0
S S47 1 0.42755500 0.42755500 0.59124000 1.0
S S48 1 0.63056500 0.63056500 0.51304300 1.0
S S49 1 0.89676000 0.89676000 0.53930100 1.0
S S50 1 0.10700400 0.10700400 0.46046700 1.0
S S51 1 0.36885100 0.36885100 0.48674400 1.0
S S52 1 0.58102400 0.58102400 0.40786800 1.0
S S53 1 0.83925500 0.83925500 0.43443500 1.0
S S54 1 0.05497600 0.05497600 0.35524000 1.0
S S55 1 0.31316100 0.31316100 0.38191600 1.0
S S56 1 0.52960400 0.52960400 0.30335000 1.0
S S57 1 0.78714500 0.78714500 0.32911400 1.0
S S58 1 0.99896200 0.99896200 0.25090900 1.0
S S59 1 0.26096800 0.26096800 0.27775200 1.0
S S60 1 0.47325600 0.47325600 0.19829700 1.0
S S61 1 0.73673800 0.73673800 0.22461600 1.0
S S62 1 0.94700500 0.94700500 0.14564500 1.0
S S63 1 0.21029200 0.21029200 0.17198200 1.0
S S64 1 0.42072800 0.42072800 0.09281500 1.0
S S65 1 0.68405100 0.68405100 0.11926000 1.0
S S66 1 0.89333200 0.89333200 0.03965500 1.0
S S67 1 0.15816200 0.15816200 0.06630500 1.0
S S68 1 0.62988500 0.62988500 0.01394400 1.0
