基础信息
化学式
La14C14Cl9
MP-ID
mp-570240
元素数
3
位点数
74
密度
5.0844
g/cm³
体积
1,588.48
ų
晶胞参数 a
30.0313
Å
晶胞参数 b
6.9790
Å
晶胞参数 c
7.8255
Å
α 角
75.58
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pc
点群
m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
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 |
|---|---|---|---|
| 11.68 | 7.5791 | 57.9 | (0,0,1) |
| 12.04 | 7.3487 | 1.0 | (1,0,1) |
| 19.77 | 4.4898 | 4.1 | (5,1,0) |
| 23.48 | 3.7895 | 20.0 | (0,0,2) |
| 23.66 | 3.7597 | 2.8 | (1,0,2) |
| 24.22 | 3.6743 | 15.7 | (2,0,2) |
| 24.58 | 3.6222 | 98.5 | (7,1,0) |
| 24.66 | 3.6100 | 20.9 | (5,1,-1) |
| 25.13 | 3.5441 | 2.3 | (3,0,2) |
| 25.52 | 3.4908 | 7.3 | (3,1,2) |
| 25.81 | 3.4522 | 29.8 | (7,1,1) |
| 26.06 | 3.4195 | 53.4 | (0,2,1) |
| 26.23 | 3.3975 | 3.5 | (1,2,1) |
| 26.34 | 3.3830 | 2.7 | (4,0,2) |
| 26.37 | 3.3796 | 3.5 | (0,2,0) |
| 26.58 | 3.3533 | 1.7 | (6,1,-1) |
| 26.72 | 3.3366 | 9.6 | (4,1,2) |
| 26.74 | 3.3341 | 9.2 | (2,2,1) |
| 28.19 | 3.1654 | 58.8 | (5,1,2) |
| 28.30 | 3.1538 | 2.3 | (8,1,1) |
| 28.70 | 3.1107 | 100.0 | (7,1,-1) |
| 29.90 | 2.9881 | 11.8 | (6,1,2) |
| 30.75 | 2.9073 | 11.8 | (0,2,2) |
| 30.90 | 2.8941 | 31.5 | (9,1,1) |
能量属性
形成能/原子
-1.24933
eV/atom
能量/原子
-7.05946
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-6.9101
eV/atom
体积/原子
21.47
ų
c/a 比
0.2606
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
0.2850
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000180
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 · 0.378
元素家族
N/A
溶质分数
0.622
间隙分数
0.378
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.421
家族
La-rich Multi-Component
基质元素
La · 0.378
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-570240
参考引用
The crystal structure and related material properties of La14C14Cl9 were obtained from the Materials Project database (MP-ID: mp-570240, 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_La14C14Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 30.03131600
_cell_length_b 6.97897800
_cell_length_c 7.82545428
_cell_angle_alpha 75.58430912
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La14C14Cl9
_chemical_formula_sum 'La28 C28 Cl18'
_cell_volume 1588.48131732
_cell_formula_units_Z 2
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 0.67124600 0.71353200 0.15686600 1.0
La La1 1 0.82907000 0.73190900 0.22532700 1.0
La La2 1 0.04376200 0.50486800 0.74572500 1.0
La La3 1 0.18123700 0.48735500 0.60379200 1.0
La La4 1 0.61115000 0.47447900 0.61338500 1.0
La La5 1 0.53066000 0.71927900 0.30696900 1.0
La La6 1 0.88579900 0.49581300 0.67394200 1.0
La La7 1 0.45700700 0.48695800 0.68756600 1.0
La La8 1 0.68456800 0.98453900 0.53879500 1.0
La La9 1 0.25292800 0.98754700 0.53291500 1.0
La La10 1 0.24259600 0.72026300 0.15412000 1.0
La La11 1 0.32875400 0.21353200 0.15686600 1.0
La La12 1 0.54299300 0.98695800 0.68756600 1.0
La La13 1 0.81876300 0.98735500 0.60379200 1.0
La La14 1 0.74707200 0.48754700 0.53291500 1.0
La La15 1 0.31543200 0.48453900 0.53879500 1.0
La La16 1 0.38885000 0.97447900 0.61338500 1.0
La La17 1 0.10319200 0.73528100 0.29487700 1.0
La La18 1 0.96786200 0.73919100 0.36603700 1.0
La La19 1 0.11420100 0.99581300 0.67394200 1.0
La La20 1 0.46934000 0.21927900 0.30696900 1.0
La La21 1 0.60381700 0.22556200 0.23270600 1.0
La La22 1 0.17093000 0.23190900 0.22532700 1.0
La La23 1 0.75740400 0.22026300 0.15412000 1.0
La La24 1 0.89680800 0.23528100 0.29487700 1.0
La La25 1 0.39618300 0.72556200 0.23270600 1.0
La La26 1 0.95623800 0.00486800 0.74572500 1.0
La La27 1 0.03213800 0.23919100 0.36603700 1.0
C C28 1 0.73463200 0.83042300 0.30162500 1.0
C C29 1 0.30453700 0.82896700 0.30766100 1.0
C C30 1 0.66430900 0.37712700 0.41603600 1.0
C C31 1 0.94863400 0.34562100 0.49349700 1.0
C C32 1 0.01951600 0.89535100 0.59661200 1.0
C C33 1 0.83560100 0.39218900 0.47009400 1.0
C C34 1 0.37923000 0.32148300 0.36512300 1.0
C C35 1 0.59494200 0.87913900 0.48249800 1.0
C C36 1 0.05136600 0.84562100 0.49349700 1.0
C C37 1 0.80866500 0.33192500 0.35444900 1.0
C C38 1 0.26536800 0.33042300 0.30162500 1.0
C C39 1 0.19133500 0.83192500 0.35444900 1.0
C C40 1 0.44907800 0.82355200 0.42902600 1.0
C C41 1 0.87960600 0.83291400 0.42702000 1.0
C C42 1 0.90658200 0.89158300 0.54448100 1.0
C C43 1 0.12039400 0.33291400 0.42702000 1.0
C C44 1 0.48033100 0.87308100 0.53698400 1.0
C C45 1 0.55092200 0.32355200 0.42902600 1.0
C C46 1 0.33569100 0.87712700 0.41603600 1.0
C C47 1 0.09341800 0.39158300 0.54448100 1.0
C C48 1 0.40505800 0.37913900 0.48249800 1.0
C C49 1 0.76609000 0.88153500 0.40645500 1.0
C C50 1 0.98048400 0.39535100 0.59661200 1.0
C C51 1 0.23391000 0.38153500 0.40645500 1.0
C C52 1 0.51966900 0.37308100 0.53698400 1.0
C C53 1 0.62077000 0.82148300 0.36512300 1.0
C C54 1 0.69546300 0.32896700 0.30766100 1.0
C C55 1 0.16439900 0.89218900 0.47009400 1.0
Cl Cl56 1 0.74413200 0.09158500 0.80506600 1.0
Cl Cl57 1 0.68946700 0.58750700 0.80587200 1.0
Cl Cl58 1 0.41664700 0.11205700 0.97305400 1.0
Cl Cl59 1 0.52728300 0.11597900 0.03883900 1.0
Cl Cl60 1 0.19703200 0.09067600 0.86441100 1.0
Cl Cl61 1 0.31053300 0.08750700 0.80587200 1.0
Cl Cl62 1 0.14164200 0.61217000 0.94885100 1.0
Cl Cl63 1 0.36733300 0.58918800 0.87058100 1.0
Cl Cl64 1 0.80296800 0.59067600 0.86441100 1.0
Cl Cl65 1 0.25586800 0.59158500 0.80506600 1.0
Cl Cl66 1 0.97307300 0.13672900 0.09295700 1.0
Cl Cl67 1 0.91272100 0.63464300 0.03720800 1.0
Cl Cl68 1 0.47271700 0.61597900 0.03883900 1.0
Cl Cl69 1 0.58335300 0.61205700 0.97305400 1.0
Cl Cl70 1 0.08727900 0.13464300 0.03720800 1.0
Cl Cl71 1 0.63266700 0.08918800 0.87058100 1.0
Cl Cl72 1 0.02692700 0.63672900 0.09295700 1.0
Cl Cl73 1 0.85835800 0.11217000 0.94885100 1.0
