基础信息
化学式
Li5Ti12O24
MP-ID
mp-685809
元素数
3
位点数
123
密度
3.6186
g/cm³
体积
1,367.15
ų
晶胞参数 a
5.9932
Å
晶胞参数 b
5.9933
Å
晶胞参数 c
53.8665
Å
α 角
59.96
°
β 角
59.96
°
γ 角
59.99
°
空间群
P3m1
点群
3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 2.01 | 43.9529 | 1.7 | (0,0,1) |
| 18.13 | 4.8924 | 100.0 | (1,1,9) |
| 18.13 | 4.8922 | 100.0 | (0,1,0) |
| 18.13 | 4.8922 | 100.0 | (1,0,0) |
| 18.17 | 4.8837 | 99.9 | (0,0,9) |
| 35.12 | 2.5555 | 14.0 | (2,2,9) |
| 35.12 | 2.5552 | 14.0 | (0,2,9) |
| 35.12 | 2.5552 | 14.0 | (2,0,9) |
| 35.13 | 2.5542 | 14.0 | (1,2,0) |
| 35.14 | 2.5542 | 14.0 | (2,1,0) |
| 35.14 | 2.5541 | 13.9 | (1,2,18) |
| 35.14 | 2.5541 | 14.0 | (2,1,18) |
| 35.14 | 2.5540 | 13.9 | (1,-1,9) |
| 35.14 | 2.5540 | 13.9 | (1,-1,-9) |
| 35.17 | 2.5517 | 13.9 | (1,1,-9) |
| 35.17 | 2.5516 | 13.9 | (1,0,18) |
| 35.17 | 2.5516 | 13.9 | (0,1,18) |
| 36.74 | 2.4462 | 5.3 | (2,2,18) |
| 36.74 | 2.4461 | 5.3 | (0,2,0) |
| 36.74 | 2.4461 | 5.3 | (2,0,0) |
| 36.81 | 2.4418 | 5.3 | (0,0,18) |
| 42.70 | 2.1176 | 77.7 | (2,2,0) |
| 42.70 | 2.1174 | 77.7 | (2,0,18) |
| 42.70 | 2.1174 | 77.7 | (0,2,18) |
能量属性
形成能/原子
-3.26778
eV/atom
能量/原子
-8.70782
eV/atom
凸包距离
0.0168
eV/atom
未修正能量
-8.3057
eV/atom
体积/原子
11.12
ų
c/a 比
8.9879
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
1.7846
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001310
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 · 0.585
元素家族
Metalloid-Nonmetal
溶质分数
0.415
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9297
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7294
J/mol·K
Ω 参数
0.0374
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
45.107%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0304
越小混合越稳定
VEC
3.634
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-135.634
kJ/mol 且负值为放热混合
熵归一化
0.8462
固溶体倾向
0
相趋势
AM
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-685809
参考引用
The crystal structure and related material properties of Li5Ti12O24 were obtained from the Materials Project database (MP-ID: mp-685809, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Li5Ti12O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99322721
_cell_length_b 5.99324959
_cell_length_c 53.86653266
_cell_angle_alpha 59.95563641
_cell_angle_beta 59.95543479
_cell_angle_gamma 59.99463170
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Ti12O24
_chemical_formula_sum 'Li15 Ti36 O72'
_cell_volume 1367.15364330
_cell_formula_units_Z 3
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 0.12399398 0.12399034 0.01422087 1.0
Li Li1 1 0.12551025 0.12550637 0.12483054 1.0
Li Li2 1 0.12530866 0.12530422 0.34712589 1.0
Li Li3 1 0.12493441 0.12492868 0.45836413 1.0
Li Li4 1 0.87446877 0.87447325 0.20851198 1.0
Li Li5 1 0.12496467 0.12496130 0.56945910 1.0
Li Li6 1 0.87638778 0.87639114 0.31898108 1.0
Li Li7 1 0.12496909 0.12496369 0.68056803 1.0
Li Li8 1 0.87502952 0.87503431 0.43054262 1.0
Li Li9 1 0.12473360 0.12473415 0.79175712 1.0
Li Li10 1 0.87503404 0.87503923 0.54164833 1.0
Li Li11 1 0.87507717 0.87508018 0.65274719 1.0
Li Li12 1 0.87454595 0.87454919 0.76403330 1.0
Li Li13 1 0.87424121 0.87424124 0.87524797 1.0
Li Li14 1 0.87606010 0.87606577 0.98575944 1.0
Ti Ti15 1 0.99629396 0.49953968 0.05606746 1.0
Ti Ti16 1 0.50012145 0.50011961 0.99995697 1.0
Ti Ti17 1 0.49953966 0.99629104 0.05606802 1.0
Ti Ti18 1 0.99993937 0.49999767 0.16667621 1.0
Ti Ti19 1 0.49951375 0.49951449 0.05607734 1.0
Ti Ti20 1 0.50183831 0.50183999 0.11050650 1.0
Ti Ti21 1 0.49999875 0.99994054 0.16667579 1.0
Ti Ti22 1 0.00441746 0.50048534 0.27718543 1.0
Ti Ti23 1 0.50000184 0.50000089 0.16667278 1.0
Ti Ti24 1 0.49814388 0.49814874 0.22283237 1.0
Ti Ti25 1 0.50048659 0.00442004 0.27718552 1.0
Ti Ti26 1 0.50047228 0.50047190 0.27717883 1.0
Ti Ti27 1 0.00036935 0.50006731 0.38883887 1.0
Ti Ti28 1 0.50175713 0.50175158 0.33274581 1.0
Ti Ti29 1 0.50006639 0.00036918 0.38883916 1.0
Ti Ti30 1 0.50001430 0.50001472 0.38883810 1.0
Ti Ti31 1 0.99980005 0.50001159 0.50002222 1.0
Ti Ti32 1 0.49982928 0.49983037 0.44449986 1.0
Ti Ti33 1 0.50001251 0.99980166 0.50002166 1.0
Ti Ti34 1 0.49999025 0.49998752 0.50002409 1.0
Ti Ti35 1 0.49992631 0.49992990 0.55557661 1.0
Ti Ti36 1 0.50000521 0.00008027 0.61109878 1.0
Ti Ti37 1 0.50001711 0.50001907 0.61109923 1.0
Ti Ti38 1 -0.00004968 0.49997756 0.72223034 1.0
Ti Ti39 1 0.50012615 0.50012454 0.66662617 1.0
Ti Ti40 1 0.49997869 -0.00004877 0.72222989 1.0
Ti Ti41 1 0.00008098 0.50000428 0.61109893 1.0
Ti Ti42 1 0.50001588 0.50001643 0.72222461 1.0
Ti Ti43 1 -0.00007196 0.49801410 0.83377865 1.0
Ti Ti44 1 0.49945003 0.49946045 0.77796290 1.0
Ti Ti45 1 0.49801250 -0.00007280 0.83377939 1.0
Ti Ti46 1 0.49802594 0.49802581 0.83378712 1.0
Ti Ti47 1 0.49752564 0.49750759 0.88971194 1.0
Ti Ti48 1 0.50041758 0.00379261 0.94392982 1.0
Ti Ti49 1 0.50045015 0.50045080 0.94392422 1.0
Ti Ti50 1 0.00379325 0.50041812 0.94392941 1.0
O O51 1 0.26391501 0.26391304 0.02910167 1.0
O O52 1 0.26320741 0.26320869 0.07895337 1.0
O O53 1 0.26380558 0.71025713 0.02911398 1.0
O O54 1 0.71025981 0.26380449 0.02911346 1.0
O O55 1 0.26259091 0.26259259 0.14033294 1.0
O O56 1 0.29748721 0.73498252 0.08141121 1.0
O O57 1 0.26720022 0.26720127 0.18873796 1.0
O O58 1 0.73498035 0.29749359 0.08141120 1.0
O O59 1 0.26239657 0.71188262 0.14035046 1.0
O O60 1 0.73813609 0.73813716 0.03171243 1.0
O O61 1 0.73476484 0.73476218 0.08144209 1.0
O O62 1 0.71188747 0.26239635 0.14035028 1.0
O O63 1 0.26512031 0.26512146 0.25190957 1.0
O O64 1 0.28802426 0.73760655 0.19299424 1.0
O O65 1 0.73760338 0.28803055 0.19299425 1.0
O O66 1 0.26158697 0.26158882 0.30170124 1.0
O O67 1 0.26494280 0.70259338 0.25193545 1.0
O O68 1 0.73274422 0.73274282 0.14461794 1.0
O O69 1 0.73742950 0.73743320 0.19300926 1.0
O O70 1 0.70259666 0.26494111 0.25193543 1.0
O O71 1 0.26256880 0.26256587 0.36258309 1.0
O O72 1 0.28892253 0.73628766 0.30428253 1.0
O O73 1 0.26233666 0.26233798 0.41253871 1.0
O O74 1 0.73628883 0.28892134 0.30428249 1.0
O O75 1 0.26264830 0.71161311 0.36256725 1.0
O O76 1 0.73670888 0.73671076 0.25441383 1.0
O O77 1 0.73627785 0.73627552 0.30428073 1.0
O O78 1 0.71161807 0.26264465 0.36256728 1.0
O O79 1 0.26238015 0.26237692 0.47364446 1.0
O O80 1 0.28775796 0.73740381 0.41526037 1.0
O O81 1 0.26239324 0.26238997 0.52361696 1.0
O O82 1 0.73740340 0.28776281 0.41526028 1.0
O O83 1 0.26260492 0.71238663 0.47362029 1.0
O O84 1 0.73740627 0.73740853 0.36533003 1.0
O O85 1 0.73757828 0.73758130 0.41524166 1.0
O O86 1 0.71239001 0.26260236 0.47362024 1.0
O O87 1 0.26221520 0.26221497 0.58477249 1.0
O O88 1 0.28749342 0.73755939 0.52635566 1.0
O O89 1 0.26238307 0.26238435 0.63472948 1.0
O O90 1 0.26244738 0.71250976 0.58474225 1.0
O O91 1 0.73755557 0.28749795 0.52635549 1.0
O O92 1 0.73759974 0.73760312 0.47638267 1.0
O O93 1 0.71251072 0.26244636 0.58474235 1.0
O O94 1 0.73779255 0.73779640 0.52633283 1.0
O O95 1 0.26238447 0.26238242 0.69586282 1.0
O O96 1 0.28756983 0.73750395 0.63748326 1.0
O O97 1 0.73750231 0.28756982 0.63748343 1.0
O O98 1 0.26256351 0.26256174 0.74578658 1.0
O O99 1 0.26255829 0.71242895 0.69584131 1.0
O O100 1 0.73764942 0.73764828 0.58748270 1.0
O O101 1 0.73769027 0.73768955 0.63745607 1.0
O O102 1 0.71243305 0.26255528 0.69584082 1.0
O O103 1 0.26265097 0.26265202 0.80686106 1.0
O O104 1 0.28802327 0.73740520 0.74856004 1.0
O O105 1 0.26656771 0.26656988 0.85557818 1.0
O O106 1 0.73739856 0.28803006 0.74856018 1.0
O O107 1 0.26275813 0.71289955 0.80685255 1.0
O O108 1 0.73767345 0.73767346 0.69858524 1.0
O O109 1 0.73761901 0.73762347 0.74853412 1.0
O O110 1 0.71289507 0.26276162 0.80685243 1.0
O O111 1 0.26499410 0.26499163 0.91854709 1.0
O O112 1 0.28880070 0.73786712 0.85949834 1.0
O O113 1 0.26490967 0.70302945 0.91855934 1.0
O O114 1 0.73787206 0.28879665 0.85949835 1.0
O O115 1 0.26189527 0.26189604 0.96827213 1.0
O O116 1 0.73717019 0.73716738 0.80982567 1.0
O O117 1 0.70304015 0.26490273 0.91855923 1.0
O O118 1 0.73785808 0.73785747 0.85949520 1.0
O O119 1 0.28969798 0.73620441 0.97089070 1.0
O O120 1 0.73620317 0.28970187 0.97089061 1.0
O O121 1 0.73702909 0.73703011 0.92097482 1.0
O O122 1 0.73606126 0.73606191 0.97090630 1.0
