Li6Ti9O20
传统材料 TRAMP-ID: mp-685797 · 空间群: C2/m (#12)
基础信息
化学式
Li6Ti9O20
MP-ID
mp-685797
元素数
3
位点数
140
密度
3.4718
g/cm³
体积
1,516.09
ų
晶胞参数 a
5.9833
Å
晶胞参数 b
5.9833
Å
晶胞参数 c
59.9316
Å
α 角
60.01
°
β 角
60.01
°
γ 角
59.90
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-3.20710
eV/atom
能量/原子
-8.39202
eV/atom
凸包距离
0.0165
eV/atom
未修正能量
-7.9994
eV/atom
体积/原子
10.83
ų
c/a 比
10.0165
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
0.0238
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
O · 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
B
评分
0.546
家族
O-rich Multi-Component
基质元素
O · 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-685797
参考引用
The crystal structure and related material properties of Li6Ti9O20 were obtained from the Materials Project database (MP-ID: mp-685797, 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_Li6Ti9O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98326323
_cell_length_b 5.98326357
_cell_length_c 59.93159310
_cell_angle_alpha 60.00516949
_cell_angle_beta 60.00516761
_cell_angle_gamma 59.90117537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Ti9O20
_chemical_formula_sum 'Li24 Ti36 O80'
_cell_volume 1516.09191255
_cell_formula_units_Z 4
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
Li Li0 1 0.00774025 0.00774025 0.99865888 1.0
Li Li1 1 0.25065831 0.25065831 0.02391130 1.0
Li Li2 1 0.01452922 0.01452922 0.09596500 1.0
Li Li3 1 0.25360406 0.25360406 0.12386873 1.0
Li Li4 1 0.00327579 0.00327579 0.19904095 1.0
Li Li5 1 0.25059959 0.25059959 0.22481073 1.0
Li Li6 1 0.63620342 0.63620342 0.10894561 1.0
Li Li7 1 0.00033530 0.00033530 0.29991487 1.0
Li Li8 1 0.24987185 0.24987185 0.32502266 1.0
Li Li9 1 0.00008076 0.00008076 0.39998139 1.0
Li Li10 1 0.24991924 0.24991924 0.42501861 1.0
Li Li11 1 0.99940041 0.99940041 0.60018927 1.0
Li Li12 1 0.24966470 0.24966470 0.52508513 1.0
Li Li13 1 0.00012815 0.00012815 0.49997734 1.0
Li Li14 1 0.24672421 0.24672421 0.62595905 1.0
Li Li15 1 0.99639594 0.99639594 0.70113127 1.0
Li Li16 1 0.99934169 0.99934169 0.80108870 1.0
Li Li17 1 0.23547078 0.23547078 0.72903500 1.0
Li Li18 1 0.61379658 0.61379658 0.71605439 1.0
Li Li19 1 0.24225975 0.24225975 0.82634112 1.0
Li Li20 1 0.00160326 0.00160326 0.90104819 1.0
Li Li21 1 0.24839674 0.24839674 0.92395181 1.0
Li Li22 1 0.62377416 0.62377416 0.86296607 1.0
Li Li23 1 0.62622584 0.62622584 0.96203393 1.0
Ti Ti24 1 0.11861343 0.62416492 0.06342177 1.0
Ti Ti25 1 0.62416492 0.11861343 0.06342177 1.0
Ti Ti26 1 0.62495964 0.62495964 0.00935560 1.0
Ti Ti27 1 0.62615315 0.62615315 0.06239875 1.0
Ti Ti28 1 0.13776335 0.62671592 0.16089648 1.0
Ti Ti29 1 0.62671592 0.13776335 0.16089648 1.0
Ti Ti30 1 0.62657730 0.62657730 0.16091225 1.0
Ti Ti31 1 0.12591242 0.62526502 0.26235476 1.0
Ti Ti32 1 0.62526502 0.12591242 0.26235476 1.0
Ti Ti33 1 0.62887159 0.62887159 0.21134103 1.0
Ti Ti34 1 0.62525147 0.62525147 0.26235801 1.0
Ti Ti35 1 0.12505816 0.62501055 0.36248957 1.0
Ti Ti36 1 0.62501055 0.12505816 0.36248957 1.0
Ti Ti37 1 0.62510048 0.62510048 0.31247343 1.0
Ti Ti38 1 0.62501475 0.62501475 0.36248974 1.0
Ti Ti39 1 0.12494184 0.62498945 0.46251043 1.0
Ti Ti40 1 0.62498945 0.12494184 0.46251043 1.0
Ti Ti41 1 0.62500000 0.62500000 0.41250000 1.0
Ti Ti42 1 0.62498525 0.62498525 0.46251026 1.0
Ti Ti43 1 0.12408758 0.62473498 0.56264524 1.0
Ti Ti44 1 0.62473498 0.12408758 0.56264524 1.0
Ti Ti45 1 0.62489952 0.62489952 0.51252657 1.0
Ti Ti46 1 0.62474853 0.62474853 0.56264199 1.0
Ti Ti47 1 0.11223665 0.62328408 0.66410352 1.0
Ti Ti48 1 0.62328408 0.11223665 0.66410352 1.0
Ti Ti49 1 0.62112841 0.62112841 0.61365897 1.0
Ti Ti50 1 0.62342270 0.62342270 0.66408775 1.0
Ti Ti51 1 0.13138657 0.62583508 0.76157823 1.0
Ti Ti52 1 0.62583508 0.13138657 0.76157823 1.0
Ti Ti53 1 0.62384685 0.62384685 0.76260125 1.0
Ti Ti54 1 0.11532063 0.61697330 0.86341487 1.0
Ti Ti55 1 0.61697330 0.11532063 0.86341487 1.0
Ti Ti56 1 0.62504036 0.62504036 0.81564440 1.0
Ti Ti57 1 0.13467937 0.63302670 0.96158513 1.0
Ti Ti58 1 0.63302670 0.13467937 0.96158513 1.0
Ti Ti59 1 0.62500000 0.62500000 0.91250000 1.0
O O60 1 0.38565731 0.38565731 0.03992912 1.0
O O61 1 0.38221975 0.82717249 0.04100379 1.0
O O62 1 0.38265508 0.38265508 0.08498199 1.0
O O63 1 0.82717249 0.38221975 0.04100379 1.0
O O64 1 0.36954989 0.36954989 0.14218164 1.0
O O65 1 0.41253786 0.87427597 0.08436480 1.0
O O66 1 0.38679398 0.38679398 0.18395887 1.0
O O67 1 0.36942794 0.83889221 0.14218634 1.0
O O68 1 0.87427597 0.41253786 0.08436480 1.0
O O69 1 0.86157911 0.86157911 0.04171929 1.0
O O70 1 0.87188617 0.87188617 0.08453098 1.0
O O71 1 0.83889221 0.36942794 0.14218634 1.0
O O72 1 0.38817739 0.38817739 0.23874690 1.0
O O73 1 0.41588680 0.85858657 0.18672882 1.0
O O74 1 0.38782744 0.83638566 0.23876459 1.0
O O75 1 0.85858657 0.41588680 0.18672882 1.0
O O76 1 0.38747303 0.38747303 0.28378320 1.0
O O77 1 0.86119250 0.86119250 0.14161336 1.0
O O78 1 0.85827557 0.85827557 0.18673537 1.0
O O79 1 0.83638566 0.38782744 0.23876459 1.0
O O80 1 0.38764812 0.38764812 0.33874579 1.0
O O81 1 0.41291052 0.86272947 0.28619744 1.0
O O82 1 0.38727616 0.83739639 0.33876970 1.0
O O83 1 0.86272947 0.41291052 0.28619744 1.0
O O84 1 0.86236957 0.86236957 0.24126522 1.0
O O85 1 0.38758247 0.38758247 0.38374973 1.0
O O86 1 0.83739639 0.38727616 0.33876970 1.0
O O87 1 0.86236630 0.86236630 0.28621785 1.0
O O88 1 0.41248422 0.86271456 0.38624208 1.0
O O89 1 0.38765011 0.38765011 0.43873615 1.0
O O90 1 0.86271456 0.41248422 0.38624208 1.0
O O91 1 0.86238662 0.86238662 0.34125808 1.0
O O92 1 0.38761338 0.38761338 0.48374192 1.0
O O93 1 0.38728544 0.83751578 0.43875792 1.0
O O94 1 0.86234989 0.86234989 0.38626385 1.0
O O95 1 0.83751578 0.38728544 0.43875792 1.0
O O96 1 0.41260361 0.86272384 0.48623030 1.0
O O97 1 0.38763370 0.38763370 0.53878215 1.0
O O98 1 0.86272384 0.41260361 0.48623030 1.0
O O99 1 0.86241753 0.86241753 0.44125027 1.0
O O100 1 0.38727053 0.83708948 0.53880256 1.0
O O101 1 0.38763043 0.38763043 0.58373478 1.0
O O102 1 0.86235188 0.86235188 0.48625421 1.0
O O103 1 0.83708948 0.38727053 0.53880256 1.0
O O104 1 0.39172443 0.39172443 0.63826463 1.0
O O105 1 0.41361434 0.86217256 0.58623541 1.0
O O106 1 0.38880750 0.38880750 0.68338664 1.0
O O107 1 0.86217256 0.41361434 0.58623541 1.0
O O108 1 0.86252697 0.86252697 0.54121680 1.0
O O109 1 0.39141343 0.83411320 0.63827118 1.0
O O110 1 0.86182261 0.86182261 0.58625310 1.0
O O111 1 0.83411320 0.39141343 0.63827118 1.0
O O112 1 0.41110779 0.88057206 0.68281366 1.0
O O113 1 0.37811383 0.37811383 0.74046902 1.0
O O114 1 0.86320602 0.86320602 0.64104113 1.0
O O115 1 0.88057206 0.41110779 0.68281366 1.0
O O116 1 0.38842089 0.38842089 0.78328071 1.0
O O117 1 0.37572403 0.83746214 0.74063520 1.0
O O118 1 0.83746214 0.37572403 0.74063520 1.0
O O119 1 0.88045011 0.88045011 0.68281836 1.0
O O120 1 0.42282751 0.86778025 0.78399621 1.0
O O121 1 0.39091899 0.39091899 0.83761468 1.0
O O122 1 0.86778025 0.42282751 0.78399621 1.0
O O123 1 0.38048814 0.38048814 0.88253363 1.0
O O124 1 0.38428705 0.84376443 0.83630418 1.0
O O125 1 0.86734492 0.86734492 0.74001801 1.0
O O126 1 0.86434269 0.86434269 0.78507088 1.0
O O127 1 0.84376443 0.38428705 0.83630418 1.0
O O128 1 0.41459965 0.87431895 0.88716973 1.0
O O129 1 0.38683023 0.38683023 0.93838745 1.0
O O130 1 0.87431895 0.41459965 0.88716973 1.0
O O131 1 0.87605970 0.87605970 0.84138570 1.0
O O132 1 0.37394030 0.37394030 0.98361430 1.0
O O133 1 0.37568105 0.83540035 0.93783027 1.0
O O134 1 0.86316977 0.86316977 0.88661255 1.0
O O135 1 0.83540035 0.37568105 0.93783027 1.0
O O136 1 0.40623557 0.86571295 0.98869582 1.0
O O137 1 0.86571295 0.40623557 0.98869582 1.0
O O138 1 0.86951186 0.86951186 0.94246637 1.0
O O139 1 0.85908101 0.85908101 0.98738532 1.0