Li26(B24O)3
传统材料 TRAMP-ID: mp-685675 · 空间群: P1 (#1)
基础信息
化学式
Li26(B24O)3
MP-ID
mp-685675
元素数
3
位点数
101
密度
1.7348
g/cm³
体积
963.78
ų
晶胞参数 a
8.2184
Å
晶胞参数 b
8.2194
Å
晶胞参数 c
16.4735
Å
α 角
90.00
°
β 角
90.05
°
γ 角
119.99
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.30616
eV/atom
能量/原子
-5.70608
eV/atom
凸包距离
0.0883
eV/atom
未修正能量
-5.6857
eV/atom
体积/原子
9.54
ų
c/a 比
2.0045
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
0.0248
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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
B · 0.713
元素家族
N/A
溶质分数
0.287
间隙分数
0.713
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.623
家族
Interstitial Alloy
基质元素
B · 0.713
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-685675
参考引用
The crystal structure and related material properties of Li26(B24O)3 were obtained from the Materials Project database (MP-ID: mp-685675, 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_Li26(B24O)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21843300
_cell_length_b 8.21936579
_cell_length_c 16.47349073
_cell_angle_alpha 89.99605417
_cell_angle_beta 90.04991364
_cell_angle_gamma 119.99203244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li26(B24O)3
_chemical_formula_sum 'Li26 B72 O3'
_cell_volume 963.78076276
_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
Li Li0 1 0.76056700 0.79547100 0.25620300 1.0
Li Li1 1 0.36025500 0.71125200 0.99986800 1.0
Li Li2 1 0.34243500 0.68449400 0.24870300 1.0
Li Li3 1 0.34689400 0.67369000 0.49904000 1.0
Li Li4 1 0.34659000 0.67264700 0.75188600 1.0
Li Li5 1 0.04023700 0.80226500 0.23012800 1.0
Li Li6 1 0.84892900 0.73708300 0.50087500 1.0
Li Li7 1 0.84641700 0.73613000 0.75164900 1.0
Li Li8 1 0.18711200 0.37587400 0.99699500 1.0
Li Li9 1 0.01528900 0.25069300 0.49798600 1.0
Li Li10 1 0.14707800 0.29272800 0.25012800 1.0
Li Li11 1 0.01711600 0.25080000 0.74991900 1.0
Li Li12 1 0.27178000 0.20707400 0.50188700 1.0
Li Li13 1 0.27280900 0.20607600 0.74646700 1.0
Li Li14 1 0.70074700 0.39788100 0.00002600 1.0
Li Li15 1 0.67784500 0.35359900 0.24747200 1.0
Li Li16 1 0.67673800 0.34110000 0.49830400 1.0
Li Li17 1 0.79398700 0.10566000 0.00214500 1.0
Li Li18 1 0.67692400 0.34115600 0.75262000 1.0
Li Li19 1 0.75270400 0.95592000 0.49686200 1.0
Li Li20 1 0.82831000 0.10314400 0.24306500 1.0
Li Li21 1 0.75248900 0.95667400 0.75456900 1.0
Li Li22 1 0.32000100 0.11560200 0.99843900 1.0
Li Li23 1 0.27699100 0.10426300 0.25680800 1.0
Li Li24 1 0.16873800 0.89309300 0.49688900 1.0
Li Li25 1 0.16747700 0.89118100 0.75335700 1.0
B B26 1 0.50457400 0.01006100 0.20041300 1.0
B B27 1 0.50486300 0.01033600 0.45033100 1.0
B B28 1 0.50395600 0.00880900 0.05148600 1.0
B B29 1 0.55212400 0.88273000 0.12647200 1.0
B B30 1 0.55615100 0.88956700 0.37482500 1.0
B B31 1 0.55979800 0.89589400 0.62560800 1.0
B B32 1 0.55583600 0.88924200 0.87502500 1.0
B B33 1 0.55232000 0.67718800 0.12617500 1.0
B B34 1 0.55551700 0.68364800 0.37536700 1.0
B B35 1 0.56285300 0.69235400 0.62565700 1.0
B B36 1 0.55839400 0.68490900 0.87490400 1.0
B B37 1 0.33047500 0.88198900 0.12623300 1.0
B B38 1 0.33566600 0.88989100 0.37400600 1.0
B B39 1 0.33833400 0.89660500 0.62539900 1.0
B B40 1 0.33531900 0.88919000 0.87588700 1.0
B B41 1 0.51426500 0.51702600 0.45070000 1.0
B B42 1 0.51548400 0.51933600 0.69974700 1.0
B B43 1 0.50318100 0.50815200 0.05077100 1.0
B B44 1 0.51738100 0.52144400 0.55084100 1.0
B B45 1 0.49919600 0.50514200 0.30146700 1.0
B B46 1 0.12594000 0.67487500 0.12478000 1.0
B B47 1 0.13035300 0.68496800 0.37315800 1.0
B B48 1 0.13448200 0.69111100 0.62538300 1.0
B B49 1 0.12971800 0.68435100 0.87606700 1.0
B B50 1 0.33066000 0.45544100 0.12524500 1.0
B B51 1 0.33536100 0.46307500 0.37883200 1.0
B B52 1 0.34217600 0.47049400 0.62481400 1.0
B B53 1 0.33661300 0.46355600 0.87216900 1.0
B B54 1 0.12559700 0.45426600 0.12492700 1.0
B B55 1 0.13037500 0.46427500 0.37742500 1.0
B B56 1 0.13546800 0.47019100 0.62464000 1.0
B B57 1 0.13071200 0.46376500 0.87276800 1.0
B B58 1 0.00471900 0.49985300 0.19972100 1.0
B B59 1 0.00920700 0.52087300 0.44978500 1.0
B B60 1 0.00940000 0.51156900 0.94919400 1.0
B B61 1 0.01237400 0.52079100 0.69949100 1.0
B B62 1 0.00771500 0.50714800 0.30065900 1.0
B B63 1 0.00580000 0.50639700 0.05026500 1.0
B B64 1 0.01206400 0.52290500 0.55049500 1.0
B B65 1 0.00906600 0.51694200 0.80021000 1.0
B B66 1 0.88106800 0.55325700 0.12518400 1.0
B B67 1 0.88510300 0.56242700 0.37305200 1.0
B B68 1 0.89006900 0.56865200 0.62556600 1.0
B B69 1 0.88538000 0.56121800 0.87619400 1.0
B B70 1 0.67406200 0.55380900 0.12605100 1.0
B B71 1 0.67897000 0.56104400 0.37354300 1.0
B B72 1 0.68607800 0.56907300 0.62572700 1.0
B B73 1 0.67954400 0.56132400 0.87666900 1.0
B B74 1 0.88008100 0.33194700 0.12451300 1.0
B B75 1 0.88498000 0.34138300 0.37704900 1.0
B B76 1 0.88950100 0.34717400 0.62479800 1.0
B B77 1 0.88574900 0.33988000 0.87379800 1.0
B B78 1 0.49750300 0.50123900 0.20051000 1.0
B B79 1 0.50531100 0.51257600 0.94944600 1.0
B B80 1 0.51202200 0.51446700 0.80009300 1.0
B B81 1 0.67337000 0.12870400 0.12566400 1.0
B B82 1 0.67965000 0.13528800 0.37698600 1.0
B B83 1 0.68286000 0.14105700 0.62528900 1.0
B B84 1 0.67899700 0.13438000 0.87365800 1.0
B B85 1 0.45200200 0.33235600 0.12508600 1.0
B B86 1 0.45916300 0.34067100 0.37737300 1.0
B B87 1 0.46642300 0.34910700 0.62491100 1.0
B B88 1 0.45843900 0.34073300 0.87436500 1.0
B B89 1 0.45853100 0.13535400 0.37718800 1.0
B B90 1 0.45223300 0.12784100 0.12578300 1.0
B B91 1 0.46218800 0.14205300 0.62509400 1.0
B B92 1 0.45802900 0.13486600 0.87374400 1.0
B B93 1 0.50762200 0.01642300 0.69973000 1.0
B B94 1 0.50814800 0.01386500 0.94914800 1.0
B B95 1 0.50886800 0.01509400 0.30121500 1.0
B B96 1 0.50734300 0.01493300 0.55082000 1.0
B B97 1 0.50467100 0.01175800 0.80041900 1.0
O O98 1 0.00905300 0.01696400 0.24600000 1.0
O O99 1 0.01153800 0.01107700 0.49868300 1.0
O O100 1 0.01160800 0.01029900 0.75301600 1.0