Li5V3P8O29
高熵材料 HEAMP-ID: mp-773042 · 空间群: P1 (#1)
基础信息
化学式
Li5V3P8O29
MP-ID
mp-773042
元素数
4
位点数
90
密度
2.5572
g/cm³
体积
1,167.95
ų
晶胞参数 a
9.7746
Å
晶胞参数 b
9.7983
Å
晶胞参数 c
14.0692
Å
α 角
89.84
°
β 角
89.77
°
γ 角
60.09
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 12.58 | 7.0346 | 100.0 | (0,0,2) |
| 16.35 | 5.4202 | 4.1 | (1,0,2) |
| 16.35 | 5.4199 | 4.4 | (0,1,2) |
| 16.41 | 5.4017 | 5.0 | (1,1,-2) |
| 18.11 | 4.8996 | 3.6 | (1,-1,0) |
| 18.11 | 4.8991 | 3.0 | (1,2,0) |
| 18.15 | 4.8873 | 3.3 | (2,1,0) |
| 22.08 | 4.0255 | 3.4 | (1,2,2) |
| 22.10 | 4.0228 | 3.5 | (1,-1,2) |
| 22.11 | 4.0212 | 3.8 | (2,1,2) |
| 22.12 | 4.0182 | 3.2 | (1,-1,-2) |
| 22.14 | 4.0150 | 3.9 | (1,2,-2) |
| 22.19 | 4.0062 | 3.7 | (2,1,-2) |
| 24.48 | 3.6369 | 23.3 | (0,2,2) |
| 24.49 | 3.6350 | 2.5 | (2,2,2) |
| 24.50 | 3.6340 | 3.3 | (0,2,-2) |
| 24.50 | 3.6338 | 22.7 | (2,0,2) |
| 24.56 | 3.6242 | 1.9 | (2,0,-2) |
| 24.57 | 3.6225 | 22.4 | (2,2,-2) |
| 25.32 | 3.5173 | 2.2 | (0,0,4) |
| 26.27 | 3.3924 | 1.6 | (1,2,3) |
| 26.28 | 3.3906 | 1.6 | (2,1,3) |
| 26.29 | 3.3900 | 2.0 | (1,-1,3) |
| 26.32 | 3.3858 | 1.5 | (1,-1,-3) |
能量属性
形成能/原子
-2.61075
eV/atom
能量/原子
-7.57989
eV/atom
凸包距离
0.0416
eV/atom
未修正能量
-7.0238
eV/atom
体积/原子
12.98
ų
c/a 比
1.4394
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
Yes
总磁矩
4.0000
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.003420
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 · 0.644
元素家族
Metalloid-Nonmetal
溶质分数
0.356
间隙分数
0.178
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0149
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4377
J/mol·K
Ω 参数
0.2600
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.731%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8882
越小混合越稳定
VEC
3.911
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-9.337
kJ/mol 且负值为放热混合
熵归一化
0.7321
固溶体倾向
0
相趋势
IM
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-773042
参考引用
The crystal structure and related material properties of Li5V3P8O29 were obtained from the Materials Project database (MP-ID: mp-773042, 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_Li5V3P8O29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77464357
_cell_length_b 9.79829251
_cell_length_c 14.06923673
_cell_angle_alpha 89.84221168
_cell_angle_beta 89.77219844
_cell_angle_gamma 60.08623141
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V3P8O29
_chemical_formula_sum 'Li10 V6 P16 O58'
_cell_volume 1167.95364989
_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
Li Li0 1 0.76279851 0.89859502 0.55888967 1.0
Li Li1 1 0.89884176 0.33521552 0.56142784 1.0
Li Li2 1 0.76493863 0.33873765 0.05860381 1.0
Li Li3 1 0.33102568 0.90598368 0.05879878 1.0
Li Li4 1 0.33039035 0.76383704 0.56070477 1.0
Li Li5 1 0.66954053 0.09599576 0.93970383 1.0
Li Li6 1 0.23417948 0.66326366 0.93995572 1.0
Li Li7 1 0.23423008 0.09848230 0.44179364 1.0
Li Li8 1 0.99744778 0.99966392 0.99885526 1.0
Li Li9 1 0.96993696 0.98719310 0.49775394 1.0
V V10 1 0.56520748 0.43417776 0.25709478 1.0
V V11 1 0.43499895 0.56397625 0.74591724 1.0
V V12 1 0.56725488 0.99925538 0.75179938 1.0
V V13 1 0.43634022 0.00069016 0.24651319 1.0
V V14 1 0.99932029 0.56630430 0.24679548 1.0
V V15 1 0.00124009 0.43569104 0.75282400 1.0
P P16 1 0.91807654 0.77711681 0.84443470 1.0
P P17 1 0.77716826 0.91014726 0.33958940 1.0
P P18 1 0.91623480 0.31224794 0.34317033 1.0
P P19 1 0.66708875 0.66234721 0.13113210 1.0
P P20 1 0.66778459 0.66666012 0.62986088 1.0
P P21 1 0.77199134 0.31501997 0.84152550 1.0
P P22 1 0.69325234 0.22113156 0.65858198 1.0
P P23 1 0.31362862 0.90997052 0.84223804 1.0
P P24 1 0.68868384 0.09169190 0.15851905 1.0
P P25 1 0.31243204 0.77694384 0.34322856 1.0
P P26 1 0.22657613 0.68689453 0.16108245 1.0
P P27 1 0.32729870 0.33390035 0.36826377 1.0
P P28 1 0.33428243 0.33423783 0.86901588 1.0
P P29 1 0.08106694 0.69406011 0.65704963 1.0
P P30 1 0.22611900 0.08808414 0.65995863 1.0
P P31 1 0.08392963 0.22243345 0.15790834 1.0
O O32 1 0.99214469 0.79444099 0.57385610 1.0
O O33 1 0.91698067 0.73925612 0.32829142 1.0
O O34 1 0.77351943 0.02062149 0.06765487 1.0
O O35 1 0.74616787 0.91887480 0.84184901 1.0
O O36 1 0.91832254 0.62127860 0.83291628 1.0
O O37 1 0.81203201 0.66501559 0.17728629 1.0
O O38 1 0.91618185 0.46792114 0.32758653 1.0
O O39 1 0.99045785 0.20936868 0.07832996 1.0
O O40 1 0.91385834 0.34291261 0.83283418 1.0
O O41 1 0.67725041 0.81128312 0.67029794 1.0
O O42 1 0.61963430 0.91402324 0.32783093 1.0
O O43 1 0.81112808 0.51319348 0.67125339 1.0
O O44 1 0.67171875 0.65384436 0.02549997 1.0
O O45 1 0.66924191 0.66583676 0.52339940 1.0
O O46 1 0.67124444 0.51213208 0.17427027 1.0
O O47 1 0.47035758 0.91107732 0.82822163 1.0
O O48 1 0.51282942 0.81175374 0.16801603 1.0
O O49 1 0.74633431 0.34085277 0.33755708 1.0
O O50 1 0.79003969 0.19866575 0.75621323 1.0
O O51 1 0.79859564 0.20622659 0.57698093 1.0
O O52 1 0.77823067 0.22979280 0.93270119 1.0
O O53 1 0.61723611 0.46987512 0.82786619 1.0
O O54 1 0.51018680 0.67878434 0.66852015 1.0
O O55 1 0.65778751 0.26299045 0.16654451 1.0
O O56 1 0.47005608 0.62095158 0.32762914 1.0
O O57 1 0.34153751 0.91867238 0.33642944 1.0
O O58 1 0.79626626 0.00280421 0.24944510 1.0
O O59 1 0.79327699 0.98012889 0.43002745 1.0
O O60 1 0.22553839 0.00123010 0.57119053 1.0
O O61 1 0.66008642 0.08149152 0.65981088 1.0
O O62 1 0.53780206 0.37900055 0.66770999 1.0
O O63 1 0.34193027 0.73950523 0.83558633 1.0
O O64 1 0.47700739 0.33427373 0.32651313 1.0
O O65 1 0.38265778 0.53289259 0.17477520 1.0
O O66 1 0.22244698 0.77607312 0.07244656 1.0
O O67 1 0.22988270 0.78328465 0.43371385 1.0
O O68 1 0.20386913 0.79633124 0.25241438 1.0
O O69 1 0.25452331 0.65954900 0.65722173 1.0
O O70 1 0.49074487 0.18711717 0.83102637 1.0
O O71 1 0.53157601 0.09089556 0.17122657 1.0
O O72 1 0.32585016 0.48775892 0.82780612 1.0
O O73 1 0.33404014 0.33743712 0.97518023 1.0
O O74 1 0.31778623 0.34121620 0.47351722 1.0
O O75 1 0.18389371 0.47791803 0.31769840 1.0
O O76 1 0.38022536 0.09051385 0.67339940 1.0
O O77 1 0.32553072 0.18552905 0.32900167 1.0
O O78 1 0.08554213 0.65722644 0.16369157 1.0
O O79 1 0.00142422 0.79796059 0.75046338 1.0
O O80 1 0.00629399 0.79145179 0.92728350 1.0
O O81 1 0.07655850 0.53947450 0.67005680 1.0
O O82 1 0.19274578 0.32747007 0.82262803 1.0
O O83 1 0.07872321 0.38182279 0.16809367 1.0
O O84 1 0.25679841 0.08368455 0.15669704 1.0
O O85 1 0.22980113 0.98245699 0.93348072 1.0
O O86 1 0.20413007 0.00056932 0.75191768 1.0
O O87 1 0.08091059 0.25616693 0.66046792 1.0
O O88 1 0.99763923 0.22877101 0.43363627 1.0
O O89 1 0.01256176 0.19754627 0.25684467 1.0
