基础信息
化学式
La11C11Cl7
MP-ID
mp-571523
元素数
3
位点数
116
密度
5.0932
g/cm³
体积
2,488.61
ų
晶胞参数 a
6.9468
Å
晶胞参数 b
7.8243
Å
晶胞参数 c
47.2431
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.27
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 11.67 | 7.5828 | 57.3 | (0,1,0) |
| 11.82 | 7.4870 | 1.7 | (0,1,1) |
| 12.96 | 6.8321 | 1.1 | (0,1,3) |
| 20.00 | 4.4395 | 4.6 | (1,0,8) |
| 23.46 | 3.7914 | 18.1 | (0,2,0) |
| 23.54 | 3.7793 | 2.2 | (0,2,1) |
| 23.77 | 3.7435 | 1.2 | (0,2,2) |
| 24.14 | 3.6861 | 16.9 | (0,2,3) |
| 24.59 | 3.6208 | 100.0 | (1,0,11) |
| 24.66 | 3.6100 | 1.6 | (0,2,4) |
| 24.83 | 3.5855 | 23.3 | (1,1,8) |
| 25.75 | 3.4603 | 10.2 | (1,-2,5) |
| 25.82 | 3.4501 | 28.6 | (1,-1,11) |
| 26.09 | 3.4160 | 3.7 | (0,2,6) |
| 26.18 | 3.4035 | 50.6 | (2,-1,0) |
| 26.25 | 3.3947 | 4.6 | (2,-1,1) |
| 26.48 | 3.3662 | 3.2 | (2,0,0) |
| 26.51 | 3.3625 | 4.0 | (1,-2,6) |
| 26.80 | 3.3267 | 10.5 | (2,-1,3) |
| 27.09 | 3.2919 | 1.1 | (2,0,3) |
| 27.21 | 3.2772 | 1.1 | (0,1,13) |
| 27.33 | 3.2631 | 1.2 | (1,1,10) |
| 27.38 | 3.2570 | 6.5 | (1,-2,7) |
| 27.39 | 3.2562 | 1.4 | (1,-1,12) |
能量属性
形成能/原子
-1.18883
eV/atom
能量/原子
-7.00872
eV/atom
凸包距离
0.0525
eV/atom
未修正能量
-6.8605
eV/atom
体积/原子
21.45
ų
c/a 比
6.8007
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
0.0001
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
La · 0.379
元素家族
N/A
溶质分数
0.621
间隙分数
0.379
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.387
家族
La-rich Multi-Component
基质元素
La · 0.379
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-571523
参考引用
The crystal structure and related material properties of La11C11Cl7 were obtained from the Materials Project database (MP-ID: mp-571523, 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_La11C11Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94682664
_cell_length_b 7.82427666
_cell_length_c 47.24311483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.27047709
_symmetry_Int_Tables_number 1
_chemical_formula_structural La11C11Cl7
_chemical_formula_sum 'La44 C44 Cl28'
_cell_volume 2488.61084766
_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
La La0 1 0.13463091 0.39024782 0.41105222 1.0
La La1 1 0.13241119 0.38556110 0.04904755 1.0
La La2 1 0.86758881 0.61443890 0.95095245 1.0
La La3 1 0.36254901 0.76646012 0.45938257 1.0
La La4 1 0.38013156 0.70017074 0.35888368 1.0
La La5 1 0.38636056 0.55667566 0.27024199 1.0
La La6 1 0.86431944 0.68011681 0.86535186 1.0
La La7 1 0.11986844 0.29982926 0.85888368 1.0
La La8 1 0.86953582 0.76958710 0.40459625 1.0
La La9 1 0.86536909 0.60975218 0.58894778 1.0
La La10 1 0.61615311 0.36952926 0.81548003 1.0
La La11 1 0.13046418 0.23041290 0.59540375 1.0
La La12 1 0.86254901 0.76646012 0.04061743 1.0
La La13 1 0.61363944 0.44332434 0.72975801 1.0
La La14 1 0.12396592 0.30925189 0.49740804 1.0
La La15 1 0.88384689 0.63047074 0.31548003 1.0
La La16 1 0.62396592 0.30925189 0.00259196 1.0
La La17 1 0.63745099 0.23353988 0.54061743 1.0
La La18 1 0.36758881 0.61443890 0.54904755 1.0
La La19 1 0.11615311 0.36952926 0.68451997 1.0
La La20 1 0.84806840 0.82213463 0.77779170 1.0
La La21 1 0.87603408 0.69074811 0.50259196 1.0
La La22 1 0.35716811 0.75000014 0.82248211 1.0
La La23 1 0.36536909 0.60975218 0.91105222 1.0
La La24 1 0.14283189 0.24999986 0.32248211 1.0
La La25 1 0.88636056 0.55667566 0.22975801 1.0
La La26 1 0.65193160 0.17786537 0.27779170 1.0
La La27 1 0.61986844 0.29982926 0.64111632 1.0
La La28 1 0.85716811 0.75000014 0.67751789 1.0
La La29 1 0.64283189 0.24999986 0.17751789 1.0
La La30 1 0.63568056 0.31988319 0.36535186 1.0
La La31 1 0.63241119 0.38556110 0.45095245 1.0
La La32 1 0.13745099 0.23353988 0.95938257 1.0
La La33 1 0.36953582 0.76958710 0.09540375 1.0
La La34 1 0.13568056 0.31988319 0.13464814 1.0
La La35 1 0.63046418 0.23041290 0.90459625 1.0
La La36 1 0.34806840 0.82213463 0.72220830 1.0
La La37 1 0.15193160 0.17786537 0.22220830 1.0
La La38 1 0.38384689 0.63047074 0.18451997 1.0
La La39 1 0.88013156 0.70017074 0.14111632 1.0
La La40 1 0.37603408 0.69074811 0.99740804 1.0
La La41 1 0.36431944 0.68011681 0.63464814 1.0
La La42 1 0.11363944 0.44332434 0.77024199 1.0
La La43 1 0.63463091 0.39024782 0.08894778 1.0
C C44 1 0.52215549 0.38417893 0.94403507 1.0
C C45 1 0.51832850 0.50199315 0.67321007 1.0
C C46 1 0.52631671 0.50663726 0.03620360 1.0
C C47 1 0.52846131 0.44074878 0.50815107 1.0
C C48 1 0.52103526 0.37860197 0.58103836 1.0
C C49 1 0.96129037 0.61960904 0.80955126 1.0
C C50 1 0.98167150 0.49800685 0.17321007 1.0
C C51 1 0.03971270 0.45365908 0.35453253 1.0
C C52 1 0.98130114 0.57011594 0.37170386 1.0
C C53 1 0.97153869 0.55925122 0.00815107 1.0
C C54 1 0.02978270 0.51707715 0.10119535 1.0
C C55 1 0.02631671 0.50663726 0.46379640 1.0
C C56 1 0.53870963 0.38039096 0.30955126 1.0
C C57 1 0.49222617 0.43095021 0.21733414 1.0
C C58 1 0.48130114 0.57011594 0.12829614 1.0
C C59 1 0.97021730 0.48292285 0.89880465 1.0
C C60 1 0.47368329 0.49336274 0.96379640 1.0
C C61 1 0.96028730 0.54634092 0.64546747 1.0
C C62 1 0.50777383 0.56904979 0.78266586 1.0
C C63 1 0.51869886 0.42988406 0.87170386 1.0
C C64 1 0.02215549 0.38417893 0.55596493 1.0
C C65 1 0.45816450 0.67347998 0.76247881 1.0
C C66 1 0.02103526 0.37860197 0.91896164 1.0
C C67 1 0.02846131 0.44074878 0.99184893 1.0
C C68 1 0.01869886 0.42988406 0.62829614 1.0
C C69 1 0.48167150 0.49800685 0.32678993 1.0
C C70 1 0.03870963 0.38039096 0.19044874 1.0
C C71 1 0.01832850 0.50199315 0.82678993 1.0
C C72 1 0.97896474 0.62139803 0.08103836 1.0
C C73 1 0.52978270 0.51707715 0.39880465 1.0
C C74 1 0.47896474 0.62139803 0.41896164 1.0
C C75 1 0.46028730 0.54634092 0.85453253 1.0
C C76 1 0.97784451 0.61582107 0.44403507 1.0
C C77 1 0.95816450 0.67347998 0.73752119 1.0
C C78 1 0.97368329 0.49336274 0.53620360 1.0
C C79 1 0.47153869 0.55925122 0.49184893 1.0
C C80 1 0.47021730 0.48292285 0.60119535 1.0
C C81 1 0.47784451 0.61582107 0.05596493 1.0
C C82 1 0.04183550 0.32652002 0.26247881 1.0
C C83 1 0.99222617 0.43095021 0.28266586 1.0
C C84 1 0.53971270 0.45365908 0.14546747 1.0
C C85 1 0.00777383 0.56904979 0.71733414 1.0
C C86 1 0.54183550 0.32652002 0.23752119 1.0
C C87 1 0.46129037 0.61960904 0.69044874 1.0
Cl Cl88 1 0.28318338 0.83137583 0.23303279 1.0
Cl Cl89 1 0.23726222 0.11718522 0.08696790 1.0
Cl Cl90 1 0.76125433 0.95012229 0.98413996 1.0
Cl Cl91 1 0.24027757 0.02385033 0.65997450 1.0
Cl Cl92 1 0.74027757 0.02385033 0.84002550 1.0
Cl Cl93 1 0.73513182 0.11606618 0.05234233 1.0
Cl Cl94 1 0.76236674 0.94039646 0.62458151 1.0
Cl Cl95 1 0.23874567 0.04987771 0.01586004 1.0
Cl Cl96 1 0.75972243 0.97614967 0.34002550 1.0
Cl Cl97 1 0.76273778 0.88281478 0.91303210 1.0
Cl Cl98 1 0.26486818 0.88393382 0.94765767 1.0
Cl Cl99 1 0.78318338 0.83137583 0.26696721 1.0
Cl Cl100 1 0.73726222 0.11718522 0.41303210 1.0
Cl Cl101 1 0.26236674 0.94039646 0.87541849 1.0
Cl Cl102 1 0.71776935 0.11117017 0.69444945 1.0
Cl Cl103 1 0.78223065 0.88882983 0.19444945 1.0
Cl Cl104 1 0.71681662 0.16862417 0.76696721 1.0
Cl Cl105 1 0.23513182 0.11606618 0.44765767 1.0
Cl Cl106 1 0.26273778 0.88281478 0.58696790 1.0
Cl Cl107 1 0.28223065 0.88882983 0.30555055 1.0
Cl Cl108 1 0.76486818 0.88393382 0.55234233 1.0
Cl Cl109 1 0.73763326 0.05960354 0.12458151 1.0
Cl Cl110 1 0.73874567 0.04987771 0.48413996 1.0
Cl Cl111 1 0.26125433 0.95012229 0.51586004 1.0
Cl Cl112 1 0.23763326 0.05960354 0.37541849 1.0
Cl Cl113 1 0.21681662 0.16862417 0.73303279 1.0
Cl Cl114 1 0.25972243 0.97614967 0.15997450 1.0
Cl Cl115 1 0.21776935 0.11117017 0.80555055 1.0
