Li2P3NO9
高熵材料 HEAMP-ID: mp-734003 · 空间群: Pbca (#61)
基础信息
化学式
Li2P3NO9
MP-ID
mp-734003
元素数
4
位点数
120
密度
1.9894
g/cm³
体积
1,768.29
ų
晶胞参数 a
10.7134
Å
晶胞参数 b
12.4649
Å
晶胞参数 c
13.2415
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
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 |
|---|---|---|---|
| 13.37 | 6.6208 | 5.6 | (0,0,2) |
| 14.21 | 6.2325 | 48.3 | (0,2,0) |
| 16.55 | 5.3567 | 83.7 | (2,0,0) |
| 17.28 | 5.1325 | 15.6 | (1,1,2) |
| 19.24 | 4.6132 | 29.4 | (2,1,1) |
| 19.56 | 4.5381 | 3.9 | (0,2,2) |
| 21.88 | 4.0624 | 68.8 | (2,2,0) |
| 22.51 | 3.9498 | 2.0 | (2,1,2) |
| 24.72 | 3.6020 | 7.0 | (0,2,3) |
| 25.73 | 3.4626 | 5.3 | (2,2,2) |
| 26.10 | 3.4142 | 100.0 | (1,2,3) |
| 26.66 | 3.3436 | 6.2 | (1,3,2) |
| 28.00 | 3.1866 | 3.5 | (2,3,1) |
| 28.65 | 3.1162 | 7.1 | (0,4,0) |
| 29.13 | 3.0657 | 5.9 | (1,1,4) |
| 29.30 | 3.0477 | 9.4 | (3,1,2) |
| 29.89 | 2.9891 | 3.8 | (2,2,3) |
| 30.39 | 2.9413 | 2.9 | (2,3,2) |
| 30.58 | 2.9236 | 2.3 | (0,2,4) |
| 31.73 | 2.8204 | 1.1 | (1,2,4) |
| 31.74 | 2.8195 | 5.7 | (0,4,2) |
| 31.78 | 2.8160 | 3.0 | (2,0,4) |
| 32.85 | 2.7267 | 1.5 | (1,4,2) |
| 33.26 | 2.6936 | 4.0 | (2,4,0) |
能量属性
形成能/原子
-1.98891
eV/atom
能量/原子
-6.85119
eV/atom
凸包距离
0.4186
eV/atom
未修正能量
-6.4390
eV/atom
体积/原子
14.74
ų
c/a 比
1.2360
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
21.8066
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.012330
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.267
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0776
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9589
J/mol·K
Ω 参数
0.0879
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
39.871%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8743
越小混合越稳定
VEC
3.867
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-16.419
kJ/mol 且负值为放热混合
熵归一化
0.7773
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-734003
参考引用
The crystal structure and related material properties of Li2P3NO9 were obtained from the Materials Project database (MP-ID: mp-734003, 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_Li2P3NO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71335600
_cell_length_b 12.46490200
_cell_length_c 13.24153600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2P3NO9
_chemical_formula_sum 'Li16 P24 N8 O72'
_cell_volume 1768.28706691
_cell_formula_units_Z 8
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 0.08259700 0.66749200 0.18117500 1.0
Li Li1 1 0.91740300 0.16749200 0.31882500 1.0
Li Li2 1 0.41740300 0.33250800 0.68117500 1.0
Li Li3 1 0.58259700 0.83250800 0.81882500 1.0
Li Li4 1 0.91740300 0.33250800 0.81882500 1.0
Li Li5 1 0.08259700 0.83250800 0.68117500 1.0
Li Li6 1 0.58259700 0.66749200 0.31882500 1.0
Li Li7 1 0.41740300 0.16749200 0.18117500 1.0
Li Li8 1 0.40665400 0.83268500 0.32307500 1.0
Li Li9 1 0.59334600 0.33268500 0.17692500 1.0
Li Li10 1 0.09334600 0.16731500 0.82307500 1.0
Li Li11 1 0.90665400 0.66731500 0.67692500 1.0
Li Li12 1 0.59334600 0.16731500 0.67692500 1.0
Li Li13 1 0.40665400 0.66731500 0.82307500 1.0
Li Li14 1 0.90665400 0.83268500 0.17692500 1.0
Li Li15 1 0.09334600 0.33268500 0.32307500 1.0
P P16 1 0.31182100 0.41133500 0.19517500 1.0
P P17 1 0.68817900 0.91133500 0.30482500 1.0
P P18 1 0.18817900 0.58866500 0.69517500 1.0
P P19 1 0.81182100 0.08866500 0.80482500 1.0
P P20 1 0.68817900 0.58866500 0.80482500 1.0
P P21 1 0.31182100 0.08866500 0.69517500 1.0
P P22 1 0.81182100 0.41133500 0.30482500 1.0
P P23 1 0.18817900 0.91133500 0.19517500 1.0
P P24 1 0.25540300 0.54759700 0.01477700 1.0
P P25 1 0.74459700 0.04759700 0.48522300 1.0
P P26 1 0.24459700 0.45240300 0.51477700 1.0
P P27 1 0.75540300 0.95240300 0.98522300 1.0
P P28 1 0.74459700 0.45240300 0.98522300 1.0
P P29 1 0.25540300 0.95240300 0.51477700 1.0
P P30 1 0.75540300 0.54759700 0.48522300 1.0
P P31 1 0.24459700 0.04759700 0.01477700 1.0
P P32 1 0.29713200 0.59236900 0.34060900 1.0
P P33 1 0.70286800 0.09236900 0.15939100 1.0
P P34 1 0.20286800 0.40763100 0.84060900 1.0
P P35 1 0.79713200 0.90763100 0.65939100 1.0
P P36 1 0.70286800 0.40763100 0.65939100 1.0
P P37 1 0.29713200 0.90763100 0.84060900 1.0
P P38 1 0.79713200 0.59236900 0.15939100 1.0
P P39 1 0.20286800 0.09236900 0.34060900 1.0
N N40 1 0.99522400 0.75826100 0.42842900 1.0
N N41 1 0.00477600 0.25826100 0.07157100 1.0
N N42 1 0.50477600 0.24173900 0.92842900 1.0
N N43 1 0.49522400 0.74173900 0.57157100 1.0
N N44 1 0.00477600 0.24173900 0.57157100 1.0
N N45 1 0.99522400 0.74173900 0.92842900 1.0
N N46 1 0.49522400 0.75826100 0.07157100 1.0
N N47 1 0.50477600 0.25826100 0.42842900 1.0
O O48 1 0.08913800 0.82715700 0.18356600 1.0
O O49 1 0.91086200 0.32715700 0.31643400 1.0
O O50 1 0.41086200 0.17284300 0.68356600 1.0
O O51 1 0.58913800 0.67284300 0.81643400 1.0
O O52 1 0.91086200 0.17284300 0.81643400 1.0
O O53 1 0.08913800 0.67284300 0.68356600 1.0
O O54 1 0.58913800 0.82715700 0.31643400 1.0
O O55 1 0.41086200 0.32715700 0.18356600 1.0
O O56 1 0.32176200 0.87833100 0.19949900 1.0
O O57 1 0.67823800 0.37833100 0.30050100 1.0
O O58 1 0.17823800 0.12166900 0.69949900 1.0
O O59 1 0.82176200 0.62166900 0.80050100 1.0
O O60 1 0.67823800 0.12166900 0.80050100 1.0
O O61 1 0.32176200 0.62166900 0.69949900 1.0
O O62 1 0.82176200 0.87833100 0.30050100 1.0
O O63 1 0.17823800 0.37833100 0.19949900 1.0
O O64 1 0.16473800 0.00080100 0.10761300 1.0
O O65 1 0.83526200 0.50080100 0.39238700 1.0
O O66 1 0.33526200 0.99919900 0.60761300 1.0
O O67 1 0.66473800 0.49919900 0.89238700 1.0
O O68 1 0.83526200 0.99919900 0.89238700 1.0
O O69 1 0.16473800 0.49919900 0.60761300 1.0
O O70 1 0.66473800 0.00080100 0.39238700 1.0
O O71 1 0.33526200 0.50080100 0.10761300 1.0
O O72 1 0.15084300 0.97997900 0.29461900 1.0
O O73 1 0.84915700 0.47997900 0.20538100 1.0
O O74 1 0.34915700 0.02002100 0.79461900 1.0
O O75 1 0.65084300 0.52002100 0.70538100 1.0
O O76 1 0.84915700 0.02002100 0.70538100 1.0
O O77 1 0.15084300 0.52002100 0.79461900 1.0
O O78 1 0.65084300 0.97997900 0.20538100 1.0
O O79 1 0.34915700 0.47997900 0.29461900 1.0
O O80 1 0.34247300 0.89008000 0.44867800 1.0
O O81 1 0.65752700 0.39008000 0.05132200 1.0
O O82 1 0.15752700 0.10992000 0.94867800 1.0
O O83 1 0.84247300 0.60992000 0.55132200 1.0
O O84 1 0.65752700 0.10992000 0.55132200 1.0
O O85 1 0.34247300 0.60992000 0.94867800 1.0
O O86 1 0.84247300 0.89008000 0.05132200 1.0
O O87 1 0.15752700 0.39008000 0.44867800 1.0
O O88 1 0.14257900 0.60591800 0.05439800 1.0
O O89 1 0.85742100 0.10591800 0.44560200 1.0
O O90 1 0.35742100 0.39408200 0.55439800 1.0
O O91 1 0.64257900 0.89408200 0.94560200 1.0
O O92 1 0.85742100 0.39408200 0.94560200 1.0
O O93 1 0.14257900 0.89408200 0.55439800 1.0
O O94 1 0.64257900 0.60591800 0.44560200 1.0
O O95 1 0.35742100 0.10591800 0.05439800 1.0
O O96 1 0.28898600 0.56181300 0.45949800 1.0
O O97 1 0.71101400 0.06181300 0.04050200 1.0
O O98 1 0.21101400 0.43818700 0.95949800 1.0
O O99 1 0.78898600 0.93818700 0.54050200 1.0
O O100 1 0.71101400 0.43818700 0.54050200 1.0
O O101 1 0.28898600 0.93818700 0.95949800 1.0
O O102 1 0.78898600 0.56181300 0.04050200 1.0
O O103 1 0.21101400 0.06181300 0.45949800 1.0
O O104 1 0.16989400 0.61826900 0.30143400 1.0
O O105 1 0.83010600 0.11826900 0.19856600 1.0
O O106 1 0.33010600 0.38173100 0.80143400 1.0
O O107 1 0.66989400 0.88173100 0.69856600 1.0
O O108 1 0.83010600 0.38173100 0.69856600 1.0
O O109 1 0.16989400 0.88173100 0.80143400 1.0
O O110 1 0.66989400 0.61826900 0.19856600 1.0
O O111 1 0.33010600 0.11826900 0.30143400 1.0
O O112 1 0.39824800 0.67435000 0.32931700 1.0
O O113 1 0.60175200 0.17435000 0.17068300 1.0
O O114 1 0.10175200 0.32565000 0.82931700 1.0
O O115 1 0.89824800 0.82565000 0.67068300 1.0
O O116 1 0.60175200 0.32565000 0.67068300 1.0
O O117 1 0.39824800 0.82565000 0.82931700 1.0
O O118 1 0.89824800 0.67435000 0.17068300 1.0
O O119 1 0.10175200 0.17435000 0.32931700 1.0
