基础信息
化学式
La20C20Cl13
MP-ID
mp-571437
元素数
3
位点数
106
密度
5.0788
g/cm³
体积
2,275.08
ų
晶胞参数 a
6.9497
Å
晶胞参数 b
7.8218
Å
晶胞参数 c
43.1794
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.24
°
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 | 7.5815 | 55.7 | (0,1,0) |
| 11.85 | 7.4673 | 1.4 | (0,1,1) |
| 19.51 | 4.5493 | 4.0 | (1,0,7) |
| 23.47 | 3.7907 | 20.3 | (0,2,0) |
| 23.56 | 3.7762 | 2.9 | (0,2,1) |
| 24.28 | 3.6657 | 14.4 | (0,2,3) |
| 24.43 | 3.6430 | 20.0 | (1,1,7) |
| 24.49 | 3.6352 | 97.2 | (1,0,10) |
| 24.89 | 3.5766 | 1.6 | (0,2,4) |
| 25.34 | 3.5148 | 6.4 | (1,-2,4) |
| 25.55 | 3.4859 | 1.3 | (0,1,11) |
| 25.73 | 3.4619 | 30.3 | (1,-1,10) |
| 26.10 | 3.4145 | 1.3 | (1,-2,5) |
| 26.18 | 3.4043 | 51.0 | (2,-1,0) |
| 26.26 | 3.3938 | 4.6 | (2,-1,1) |
| 26.46 | 3.3681 | 3.4 | (2,0,0) |
| 26.58 | 3.3539 | 2.4 | (0,2,6) |
| 26.91 | 3.3129 | 7.9 | (2,-1,3) |
| 27.00 | 3.3028 | 8.0 | (1,-2,6) |
| 27.12 | 3.2878 | 1.3 | (1,1,9) |
| 27.19 | 3.2795 | 1.0 | (2,0,3) |
| 27.45 | 3.2495 | 1.9 | (1,-1,11) |
| 28.02 | 3.1839 | 53.7 | (1,-2,7) |
| 28.61 | 3.1204 | 100.0 | (1,1,10) |
能量属性
形成能/原子
-1.20138
eV/atom
能量/原子
-7.00083
eV/atom
凸包距离
0.0540
eV/atom
未修正能量
-6.8502
eV/atom
体积/原子
21.46
ų
c/a 比
6.2132
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
0.0004
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 · 0.377
元素家族
Lanthanide
溶质分数
0.623
间隙分数
0.377
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0802
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9810
J/mol·K
Ω 参数
0.3477
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.105%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8524
越小混合越稳定
VEC
3.868
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-49.980
kJ/mol 且负值为放热混合
熵归一化
0.9833
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-571437
参考引用
The crystal structure and related material properties of La20C20Cl13 were obtained from the Materials Project database (MP-ID: mp-571437, 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_La20C20Cl13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94968457
_cell_length_b 7.82178727
_cell_length_c 43.17939703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.23899752
_symmetry_Int_Tables_number 1
_chemical_formula_structural La20C20Cl13
_chemical_formula_sum 'La40 C40 Cl26'
_cell_volume 2275.07697228
_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 0.39295030 0.85708856 0.77168143 1.0
La La1 1 0.36266787 0.83569630 0.17184767 1.0
La La2 1 0.89157054 0.70560864 0.92996078 1.0
La La3 1 0.87343563 0.91594139 0.42262566 1.0
La La4 1 0.11841586 0.22418874 0.48001927 1.0
La La5 1 0.88534057 0.78352666 0.82284622 1.0
La La6 1 0.37343563 0.91594139 0.07737434 1.0
La La7 1 0.10704970 0.14291144 0.27168143 1.0
La La8 1 0.12371726 0.15484359 0.97265562 1.0
La La9 1 0.63733213 0.16430370 0.82815233 1.0
La La10 1 0.13733213 0.16430370 0.67184767 1.0
La La11 1 0.12410088 0.23819013 0.78003896 1.0
La La12 1 0.62371726 0.15484359 0.52734438 1.0
La La13 1 0.11465943 0.21647334 0.17715378 1.0
La La14 1 0.37628274 0.84515641 0.47265562 1.0
La La15 1 0.39157054 0.70560864 0.57003922 1.0
La La16 1 0.60704970 0.14291144 0.22831857 1.0
La La17 1 0.38158414 0.77581126 0.98001927 1.0
La La18 1 0.60842946 0.29439136 0.42996078 1.0
La La19 1 0.88158414 0.77581126 0.51998073 1.0
La La20 1 0.89295030 0.85708856 0.72831857 1.0
La La21 1 0.38534057 0.78352666 0.67715378 1.0
La La22 1 0.60059517 0.29150249 0.13023316 1.0
La La23 1 0.39940483 0.70849751 0.86976684 1.0
La La24 1 0.62656437 0.08405861 0.92262566 1.0
La La25 1 0.12789398 0.08998924 0.87896965 1.0
La La26 1 0.89940483 0.70849751 0.63023316 1.0
La La27 1 0.87210602 0.91001076 0.12103035 1.0
La La28 1 0.87589912 0.76180987 0.21996104 1.0
La La29 1 0.61465943 0.21647334 0.32284622 1.0
La La30 1 0.37210602 0.91001076 0.37896965 1.0
La La31 1 0.10059517 0.29150249 0.36976684 1.0
La La32 1 0.62410088 0.23819013 0.71996104 1.0
La La33 1 0.12656437 0.08405861 0.57737434 1.0
La La34 1 0.87628274 0.84515641 0.02734438 1.0
La La35 1 0.62789398 0.08998924 0.62103035 1.0
La La36 1 0.61841586 0.22418874 0.01998073 1.0
La La37 1 0.10842946 0.29439136 0.07003922 1.0
La La38 1 0.86266787 0.83569630 0.32815233 1.0
La La39 1 0.37589912 0.76180987 0.28003896 1.0
C C40 1 0.71968681 0.02036837 0.98490338 1.0
C C41 1 0.71278738 0.01974435 0.28553590 1.0
C C42 1 0.21715319 0.14137698 0.11324016 1.0
C C43 1 0.76157170 0.91242919 0.26365123 1.0
C C44 1 0.21968681 0.02036837 0.51509662 1.0
C C45 1 0.26900894 0.04304128 0.43615070 1.0
C C46 1 0.26741261 0.96681892 0.31622981 1.0
C C47 1 0.21776548 0.14637365 0.41403424 1.0
C C48 1 0.78031319 0.97963163 0.48490338 1.0
C C49 1 0.23842830 0.08757081 0.73634877 1.0
C C50 1 0.23552787 0.96778252 0.63501817 1.0
C C51 1 0.78284681 0.85862302 0.88675984 1.0
C C52 1 0.73842830 0.08757081 0.76365123 1.0
C C53 1 0.28284681 0.85862302 0.61324016 1.0
C C54 1 0.72030793 0.09402905 0.46580544 1.0
C C55 1 0.28721262 0.98025565 0.71446410 1.0
C C56 1 0.26157170 0.91242919 0.23634877 1.0
C C57 1 0.28967527 0.91582728 0.83433173 1.0
C C58 1 0.71715319 0.14137698 0.38675984 1.0
C C59 1 0.73552787 0.96778252 0.86498183 1.0
C C60 1 0.76900894 0.04304128 0.06384930 1.0
C C61 1 0.28223452 0.85362635 0.91403424 1.0
C C62 1 0.77969207 0.90597095 0.96580544 1.0
C C63 1 0.23258739 0.03318108 0.81622981 1.0
C C64 1 0.22030793 0.09402905 0.03419456 1.0
C C65 1 0.78223452 0.85362635 0.58596576 1.0
C C66 1 0.28031319 0.97963163 0.01509662 1.0
C C67 1 0.73258739 0.03318108 0.68377019 1.0
C C68 1 0.71032473 0.08417272 0.16566827 1.0
C C69 1 0.27969207 0.90597095 0.53419456 1.0
C C70 1 0.21278738 0.01974435 0.21446410 1.0
C C71 1 0.21032473 0.08417272 0.33433173 1.0
C C72 1 0.26447213 0.03221748 0.13501817 1.0
C C73 1 0.73099106 0.95695872 0.56384930 1.0
C C74 1 0.76447213 0.03221748 0.36498183 1.0
C C75 1 0.78721262 0.98025565 0.78553590 1.0
C C76 1 0.71776548 0.14637365 0.08596576 1.0
C C77 1 0.78967527 0.91582728 0.66566827 1.0
C C78 1 0.23099106 0.95695872 0.93615070 1.0
C C79 1 0.76741261 0.96681892 0.18377019 1.0
Cl Cl80 1 -0.00008393 0.47670539 0.30828910 1.0
Cl Cl81 1 0.97631799 0.64231149 0.07947862 1.0
Cl Cl82 1 1.00008393 0.52329461 0.69171090 1.0
Cl Cl83 1 0.47631799 0.64231149 0.42052138 1.0
Cl Cl84 1 0.47729778 0.58530534 0.03809687 1.0
Cl Cl85 1 0.99597288 0.59019426 0.76914710 1.0
Cl Cl86 1 0.50008393 0.52329461 0.80828910 1.0
Cl Cl87 1 0.02368201 0.35768851 0.92052138 1.0
Cl Cl88 1 0.47636834 0.57803754 0.34262936 1.0
Cl Cl89 1 0.02270222 0.41469466 0.53809687 1.0
Cl Cl90 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl91 1 0.47384346 0.64214987 0.11738347 1.0
Cl Cl92 1 0.02363166 0.42196246 0.84262936 1.0
Cl Cl93 1 0.52615654 0.35785013 0.88261653 1.0
Cl Cl94 1 0.52368201 0.35768851 0.57947862 1.0
Cl Cl95 1 0.49597288 0.59019426 0.73085290 1.0
Cl Cl96 1 0.52270222 0.41469466 0.96190313 1.0
Cl Cl97 1 0.97636834 0.57803754 0.15737064 1.0
Cl Cl98 1 0.00402712 0.40980574 0.23085290 1.0
Cl Cl99 1 0.49991607 0.47670539 0.19171090 1.0
Cl Cl100 1 0.50402712 0.40980574 0.26914710 1.0
Cl Cl101 1 0.52363166 0.42196246 0.65737064 1.0
Cl Cl102 1 0.02615654 0.35785013 0.61738347 1.0
Cl Cl103 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl104 1 0.97384346 0.64214987 0.38261653 1.0
Cl Cl105 1 0.97729778 0.58530534 0.46190313 1.0
