基础信息
化学式
Sr8Ga16S31
MP-ID
mp-722541
元素数
3
位点数
55
密度
3.4635
g/cm³
体积
1,347.47
ų
晶胞参数 a
12.0814
Å
晶胞参数 b
11.9842
Å
晶胞参数 c
12.2547
Å
α 角
104.64
°
β 角
104.94
°
γ 角
118.68
°
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 |
|---|---|---|---|
| 15.06 | 5.8819 | 1.5 | (1,0,-2) |
| 15.37 | 5.7663 | 1.0 | (1,-2,1) |
| 16.72 | 5.3039 | 77.4 | (0,0,2) |
| 16.73 | 5.2998 | 9.7 | (2,0,-1) |
| 16.86 | 5.2571 | 16.9 | (0,2,-1) |
| 17.13 | 5.1751 | 6.5 | (2,-2,0) |
| 18.71 | 4.7415 | 29.7 | (2,0,0) |
| 18.72 | 4.7404 | 3.1 | (2,0,-2) |
| 18.84 | 4.7109 | 5.6 | (0,2,-2) |
| 18.84 | 4.7099 | 30.6 | (0,2,0) |
| 22.51 | 3.9500 | 5.7 | (2,1,-1) |
| 22.51 | 3.9499 | 5.1 | (2,1,-2) |
| 22.59 | 3.9367 | 9.4 | (1,2,-2) |
| 22.59 | 3.9366 | 5.2 | (1,2,-1) |
| 22.99 | 3.8683 | 7.4 | (3,-2,0) |
| 23.00 | 3.8676 | 5.1 | (3,-2,-1) |
| 23.12 | 3.8475 | 5.1 | (2,-3,1) |
| 23.12 | 3.8468 | 6.0 | (2,-3,0) |
| 23.73 | 3.7495 | 66.7 | (2,0,1) |
| 23.74 | 3.7484 | 60.1 | (2,0,-3) |
| 23.83 | 3.7342 | 67.2 | (0,2,-3) |
| 23.83 | 3.7333 | 60.6 | (0,2,1) |
| 24.02 | 3.7050 | 38.5 | (2,-2,2) |
| 24.03 | 3.7031 | 39.2 | (2,-2,-2) |
能量属性
形成能/原子
-0.32848
eV/atom
能量/原子
-3.78754
eV/atom
凸包距离
1.1235
eV/atom
未修正能量
-3.5040
eV/atom
体积/原子
24.50
ų
c/a 比
1.0143
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
No
总磁矩
0.0022
μB
磁有序
NM
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
S · 0.564
元素家族
N/A
溶质分数
0.436
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.330
家族
S-rich Multi-Component
基质元素
S · 0.564
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-722541
参考引用
The crystal structure and related material properties of Sr8Ga16S31 were obtained from the Materials Project database (MP-ID: mp-722541, 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_Sr8Ga16S31
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.08139100
_cell_length_b 11.98422392
_cell_length_c 12.25468040
_cell_angle_alpha 104.64359447
_cell_angle_beta 104.94459639
_cell_angle_gamma 118.67668553
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr8Ga16S31
_chemical_formula_sum 'Sr8 Ga16 S31'
_cell_volume 1347.47313180
_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
Sr Sr0 1 0.62105200 0.37054500 0.75168900 1.0
Sr Sr1 1 0.61495200 0.86726200 0.75372800 1.0
Sr Sr2 1 0.88160600 0.12302400 0.25091600 1.0
Sr Sr3 1 0.12656400 0.37748900 0.75034900 1.0
Sr Sr4 1 0.87416600 0.62320900 0.24976900 1.0
Sr Sr5 1 0.12704700 0.87480300 0.75121500 1.0
Sr Sr6 1 0.36932200 0.12641200 0.24891300 1.0
Sr Sr7 1 0.38001400 0.63114400 0.24770800 1.0
Ga Ga8 1 0.02170900 0.61279800 0.00456600 1.0
Ga Ga9 1 0.13771800 0.61053900 0.50005100 1.0
Ga Ga10 1 0.38620800 0.86260400 0.00060600 1.0
Ga Ga11 1 0.36239900 0.97021200 0.49838200 1.0
Ga Ga12 1 0.10480000 0.13709800 0.00204400 1.0
Ga Ga13 1 0.13772300 0.11132200 0.49976500 1.0
Ga Ga14 1 0.35961700 0.46703200 0.50048500 1.0
Ga Ga15 1 0.46743900 0.35989900 0.99992900 1.0
Ga Ga16 1 0.53475900 0.64282300 0.99856300 1.0
Ga Ga17 1 0.64010400 0.53287300 0.49921100 1.0
Ga Ga18 1 0.86215000 0.88893600 0.50103700 1.0
Ga Ga19 1 0.88848400 0.85782100 0.00235400 1.0
Ga Ga20 1 0.64123900 0.03453900 0.49820900 1.0
Ga Ga21 1 0.61087800 0.13433300 0.00195300 1.0
Ga Ga22 1 0.86603300 0.39282600 0.49839800 1.0
Ga Ga23 1 0.95667200 0.37004600 0.00987100 1.0
S S24 1 0.17641800 0.82651300 0.00411500 1.0
S S25 1 0.75838400 0.25804600 0.66180800 1.0
S S26 1 0.16542800 0.82147300 0.49390800 1.0
S S27 1 0.74339700 0.24377500 0.83787200 1.0
S S28 1 0.15365500 0.31023000 0.50169900 1.0
S S29 1 0.75478500 0.75411300 0.66375400 1.0
S S30 1 0.34652200 0.65664600 0.49679400 1.0
S S31 1 0.74750300 0.24547700 0.33324500 1.0
S S32 1 0.30670500 0.15479700 0.00103700 1.0
S S33 1 0.13518400 0.33416700 0.00780900 1.0
S S34 1 0.75239100 0.75289300 0.16491800 1.0
S S35 1 0.74557600 0.74509900 0.83595100 1.0
S S36 1 0.34860700 0.65731700 0.00132300 1.0
S S37 1 0.74463200 0.74466900 0.33603300 1.0
S S38 1 0.65910000 0.84858200 0.50052300 1.0
S S39 1 0.34135100 0.15154800 0.49986100 1.0
S S40 1 0.25574100 0.25576900 0.66366400 1.0
S S41 1 0.64735900 0.33924800 0.00131300 1.0
S S42 1 0.25444200 0.25520600 0.16427900 1.0
S S43 1 0.24262800 0.24292600 0.83855100 1.0
S S44 1 0.84269200 0.64561100 0.00655200 1.0
S S45 1 0.69345400 0.84642500 0.99865200 1.0
S S46 1 0.25590500 0.75698900 0.66155500 1.0
S S47 1 0.66395900 0.35366900 0.49720500 1.0
S S48 1 0.24433800 0.24535500 0.33700000 1.0
S S49 1 0.84365200 0.68827200 0.49951400 1.0
S S50 1 0.27316500 0.77441400 0.81836400 1.0
S S51 1 0.25455400 0.75446400 0.16374100 1.0
S S52 1 0.84775500 0.19239600 0.49679400 1.0
S S53 1 0.25041700 0.75099100 0.33458900 1.0
S S54 1 0.81434800 0.16563200 0.00286700 1.0
