Li7V3P8O29
高熵材料 HEAMP-ID: mp-757432 · 空间群: P1 (#1)
基础信息
化学式
Li7V3P8O29
MP-ID
mp-757432
元素数
4
位点数
94
密度
2.5950
g/cm³
体积
1,168.71
ų
晶胞参数 a
9.8323
Å
晶胞参数 b
9.8475
Å
晶胞参数 c
13.8979
Å
α 角
90.72
°
β 角
90.75
°
γ 角
60.30
°
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 |
|---|---|---|---|
| 10.34 | 8.5534 | 1.9 | (0,1,0) |
| 10.36 | 8.5402 | 2.4 | (1,0,0) |
| 12.74 | 6.9482 | 100.0 | (0,0,2) |
| 16.35 | 5.4210 | 5.4 | (1,1,-2) |
| 16.49 | 5.3746 | 3.1 | (0,1,2) |
| 16.51 | 5.3692 | 3.2 | (1,0,2) |
| 17.95 | 4.9420 | 4.3 | (1,-1,0) |
| 18.02 | 4.9233 | 2.9 | (1,2,0) |
| 18.05 | 4.9157 | 2.8 | (2,1,0) |
| 20.77 | 4.2767 | 1.1 | (0,2,0) |
| 20.88 | 4.2540 | 1.3 | (2,2,0) |
| 22.00 | 4.0412 | 5.1 | (1,2,-2) |
| 22.01 | 4.0378 | 5.5 | (2,1,-2) |
| 22.07 | 4.0281 | 2.9 | (1,-1,-2) |
| 22.08 | 4.0264 | 3.1 | (1,-1,2) |
| 22.26 | 3.9934 | 4.5 | (1,2,2) |
| 22.29 | 3.9885 | 3.9 | (2,1,2) |
| 24.36 | 3.6536 | 2.5 | (0,2,-2) |
| 24.37 | 3.6521 | 24.1 | (2,2,-2) |
| 24.38 | 3.6507 | 3.3 | (2,0,-2) |
| 24.52 | 3.6307 | 27.6 | (0,2,2) |
| 24.55 | 3.6254 | 27.4 | (2,0,2) |
| 24.70 | 3.6044 | 2.0 | (2,2,2) |
| 25.64 | 3.4741 | 4.3 | (0,0,4) |
能量属性
形成能/原子
-2.67421
eV/atom
能量/原子
-7.51312
eV/atom
凸包距离
0.0300
eV/atom
未修正能量
-6.9807
eV/atom
体积/原子
12.43
ų
c/a 比
1.4135
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
6.0000
μB
磁有序
FiM
磁性位点数
6
磁化强度/体积
0.005130
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 · 0.617
元素家族
Metalloid-Nonmetal
溶质分数
0.383
间隙分数
0.170
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0586
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8009
J/mol·K
Ω 参数
0.2215
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.634%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9454
越小混合越稳定
VEC
3.787
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-11.708
kJ/mol 且负值为放热混合
熵归一化
0.7636
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-757432
参考引用
The crystal structure and related material properties of Li7V3P8O29 were obtained from the Materials Project database (MP-ID: mp-757432, 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_Li7V3P8O29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83233395
_cell_length_b 9.84751338
_cell_length_c 13.89786372
_cell_angle_alpha 90.71932309
_cell_angle_beta 90.74519477
_cell_angle_gamma 60.29706260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7V3P8O29
_chemical_formula_sum 'Li14 V6 P16 O58'
_cell_volume 1168.70970603
_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 0.90571640 0.32590762 0.56538361 1.0
Li Li1 1 0.66647603 0.68079345 0.38508963 1.0
Li Li2 1 0.67522414 0.67041847 0.88519072 1.0
Li Li3 1 0.76598715 0.32183257 0.06262084 1.0
Li Li4 1 0.32563010 0.90863680 0.06475937 1.0
Li Li5 1 0.67120432 0.23612381 0.43959894 1.0
Li Li6 1 0.32864229 0.76440406 0.56428282 1.0
Li Li7 1 0.65656698 0.10334808 0.93581991 1.0
Li Li8 1 0.23476769 0.66569309 0.93645131 1.0
Li Li9 1 0.33066162 0.32890833 0.61479615 1.0
Li Li10 1 0.09348741 0.67396350 0.43592659 1.0
Li Li11 1 0.10251581 0.23262917 0.93919421 1.0
Li Li12 1 0.97863151 0.96258168 0.00263770 1.0
Li Li13 1 0.99858785 0.99467538 0.50770620 1.0
V V14 1 0.56334595 0.43518453 0.24768006 1.0
V V15 1 0.43413134 0.56525284 0.75181002 1.0
V V16 1 0.56723434 0.99662126 0.74474903 1.0
V V17 1 0.43537696 0.00531853 0.25382207 1.0
V V18 1 0.99742477 0.56524217 0.24661898 1.0
V V19 1 0.00227677 0.43583570 0.75092893 1.0
P P20 1 0.91251991 0.78079351 0.83823208 1.0
P P21 1 0.78308756 0.91531259 0.33901044 1.0
P P22 1 0.90792531 0.31741586 0.34541022 1.0
P P23 1 0.66392215 0.66640502 0.12849396 1.0
P P24 1 0.66428176 0.66488568 0.62585041 1.0
P P25 1 0.77277182 0.31986197 0.84433580 1.0
P P26 1 0.68075544 0.22577820 0.65749386 1.0
P P27 1 0.31867126 0.91277647 0.84765362 1.0
P P28 1 0.68708829 0.08362454 0.15235937 1.0
P P29 1 0.31934739 0.77616190 0.34298746 1.0
P P30 1 0.22470662 0.68747687 0.15825871 1.0
P P31 1 0.33131424 0.33736055 0.37174914 1.0
P P32 1 0.33910279 0.32718317 0.87387592 1.0
P P33 1 0.08941118 0.68382146 0.65084858 1.0
P P34 1 0.22109808 0.08436916 0.65845172 1.0
P P35 1 0.08533152 0.22543238 0.16045049 1.0
O O36 1 0.01201246 0.76670511 0.55868443 1.0
O O37 1 0.92227767 0.74690263 0.34063298 1.0
O O38 1 0.76995258 0.01394401 0.05973598 1.0
O O39 1 0.74616887 0.92420900 0.84092967 1.0
O O40 1 0.89837770 0.63117336 0.83563648 1.0
O O41 1 0.81173159 0.66558579 0.17542725 1.0
O O42 1 0.89532146 0.47963821 0.33284780 1.0
O O43 1 0.99669046 0.22549582 0.07085982 1.0
O O44 1 0.92296570 0.33094915 0.84667141 1.0
O O45 1 0.66211501 0.81254672 0.67462828 1.0
O O46 1 0.63080520 0.90217903 0.33084166 1.0
O O47 1 0.81228750 0.51705813 0.66311477 1.0
O O48 1 0.66404963 0.66897249 0.02115590 1.0
O O49 1 0.66304223 0.67309383 0.51769196 1.0
O O50 1 0.67260237 0.51105248 0.16385417 1.0
O O51 1 0.48272344 0.89513467 0.83330743 1.0
O O52 1 0.51418353 0.81152090 0.17015486 1.0
O O53 1 0.73766361 0.34290428 0.33795945 1.0
O O54 1 0.78563474 0.21608384 0.75036781 1.0
O O55 1 0.77060419 0.22787908 0.56945992 1.0
O O56 1 0.76271000 0.23364050 0.93163282 1.0
O O57 1 0.63133888 0.48474460 0.83265938 1.0
O O58 1 0.51448252 0.66779069 0.66182800 1.0
O O59 1 0.66186442 0.25232300 0.16237846 1.0
O O60 1 0.48162406 0.62761564 0.32868603 1.0
O O61 1 0.34509814 0.91700713 0.34167095 1.0
O O62 1 0.80220193 0.98684694 0.23939073 1.0
O O63 1 0.78934880 0.01381254 0.41968906 1.0
O O64 1 0.21120599 0.98653582 0.57787554 1.0
O O65 1 0.66398800 0.07992144 0.65837252 1.0
O O66 1 0.51722640 0.37153672 0.66669147 1.0
O O67 1 0.33278274 0.75069488 0.84722508 1.0
O O68 1 0.48036753 0.33696635 0.33421517 1.0
O O69 1 0.38306951 0.53331806 0.17194110 1.0
O O70 1 0.22312660 0.77453878 0.06889999 1.0
O O71 1 0.23360409 0.76963043 0.43042597 1.0
O O72 1 0.21014825 0.79402189 0.25045230 1.0
O O73 1 0.25153624 0.67014633 0.66064979 1.0
O O74 1 0.48490428 0.18148098 0.82377615 1.0
O O75 1 0.53357871 0.08127239 0.16667143 1.0
O O76 1 0.33356484 0.47941877 0.83884701 1.0
O O77 1 0.35711819 0.30920377 0.98089210 1.0
O O78 1 0.33288358 0.33659928 0.47912177 1.0
O O79 1 0.18047410 0.48561928 0.33278467 1.0
O O80 1 0.37287438 0.09699337 0.66409803 1.0
O O81 1 0.33334035 0.18955067 0.32515490 1.0
O O82 1 0.08893560 0.65536650 0.16085546 1.0
O O83 1 0.98553726 0.79346311 0.73839771 1.0
O O84 1 0.01199450 0.78965001 0.91880407 1.0
O O85 1 0.10905403 0.51939877 0.66415753 1.0
O O86 1 0.19019872 0.32495661 0.83590513 1.0
O O87 1 0.09336710 0.37690545 0.17220274 1.0
O O88 1 0.24979058 0.07991863 0.16282286 1.0
O O89 1 0.23763543 0.00263706 0.93842493 1.0
O O90 1 0.20901237 0.00893922 0.75879864 1.0
O O91 1 0.07961937 0.25073381 0.65733705 1.0
O O92 1 0.98312489 0.23329467 0.43628818 1.0
O O93 1 0.99635993 0.20980901 0.25342440 1.0
