基础信息
化学式
Li11Ta37N48
MP-ID
mp-685440
元素数
3
位点数
96
密度
12.7623
g/cm³
体积
968.53
ų
晶胞参数 a
5.2645
Å
晶胞参数 b
5.2645
Å
晶胞参数 c
40.3523
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3
点群
3
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 2.19 | 40.3523 | 1.3 | (0,0,0,1) |
| 4.38 | 20.1762 | 3.6 | (0,0,0,2) |
| 6.57 | 13.4508 | 9.6 | (0,0,0,3) |
| 8.77 | 10.0881 | 1.1 | (0,0,0,4) |
| 10.96 | 8.0705 | 4.7 | (0,0,0,5) |
| 17.58 | 5.0440 | 30.2 | (0,0,0,8) |
| 19.47 | 4.5592 | 13.3 | (1,0,-1,0) |
| 19.60 | 4.5304 | 1.1 | (1,-1,0,1) |
| 19.60 | 4.5304 | 2.2 | (1,0,-1,1) |
| 19.97 | 4.4471 | 2.5 | (1,-1,0,2) |
| 19.97 | 4.4471 | 4.9 | (1,0,-1,2) |
| 20.57 | 4.3179 | 9.2 | (1,0,-1,3) |
| 22.40 | 3.9696 | 2.7 | (1,-1,0,5) |
| 22.40 | 3.9696 | 5.3 | (1,0,-1,5) |
| 23.58 | 3.7738 | 2.0 | (1,-1,0,6) |
| 23.58 | 3.7738 | 4.0 | (1,0,-1,6) |
| 24.90 | 3.5760 | 2.4 | (1,0,-1,7) |
| 26.35 | 3.3823 | 17.6 | (1,0,-1,8) |
| 27.91 | 3.1968 | 2.1 | (1,0,-1,9) |
| 28.76 | 3.1040 | 1.1 | (0,0,0,13) |
| 29.56 | 3.0217 | 1.3 | (1,-1,0,10) |
| 29.56 | 3.0217 | 2.7 | (1,0,-1,10) |
| 31.30 | 2.8581 | 4.0 | (1,0,-1,11) |
| 34.73 | 2.5833 | 1.6 | (2,-1,-1,3) |
能量属性
形成能/原子
-1.34030
eV/atom
能量/原子
-24.90626
eV/atom
凸包距离
0.0489
eV/atom
未修正能量
-10.0996
eV/atom
体积/原子
10.09
ų
c/a 比
7.6650
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
0.0993
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000100
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
N · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.500
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9623
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0004
J/mol·K
Ω 参数
0.0806
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
32.586%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8439
越小混合越稳定
VEC
4.542
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-134.105
kJ/mol 且负值为放热混合
熵归一化
0.8759
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685440
参考引用
The crystal structure and related material properties of Li11Ta37N48 were obtained from the Materials Project database (MP-ID: mp-685440, 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_Li11Ta37N48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26450109
_cell_length_b 5.26450109
_cell_length_c 40.35231300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li11Ta37N48
_chemical_formula_sum 'Li11 Ta37 N48'
_cell_volume 968.53082088
_cell_formula_units_Z 1
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 0.33333300 0.66666700 0.00138700 1.0
Li Li1 1 0.00000000 0.00000000 0.12571700 1.0
Li Li2 1 0.00000000 0.00000000 0.25019700 1.0
Li Li3 1 0.00000000 0.00000000 0.49813200 1.0
Li Li4 1 0.33333300 0.66666700 0.37403000 1.0
Li Li5 1 0.66666700 0.33333300 0.12647000 1.0
Li Li6 1 0.00000000 0.00000000 0.37411000 1.0
Li Li7 1 0.00000000 0.00000000 0.75009000 1.0
Li Li8 1 0.00000000 0.00000000 0.87546200 1.0
Li Li9 1 0.66666700 0.33333300 0.75013000 1.0
Li Li10 1 0.00000000 0.00000000 0.62395200 1.0
Ta Ta11 1 0.99517600 0.66959100 0.18792900 1.0
Ta Ta12 1 0.00566300 0.67404600 0.43601200 1.0
Ta Ta13 1 0.99445200 0.66896900 0.68754400 1.0
Ta Ta14 1 0.00331500 0.67025400 0.93824400 1.0
Ta Ta15 1 0.33141700 0.00567300 0.81214300 1.0
Ta Ta16 1 0.33333300 0.66666700 0.24935200 1.0
Ta Ta17 1 0.33333300 0.66666700 0.49761900 1.0
Ta Ta18 1 0.33333300 0.66666700 0.74996200 1.0
Ta Ta19 1 0.00000000 0.00000000 0.00196000 1.0
Ta Ta20 1 0.33333300 0.66666700 0.12622900 1.0
Ta Ta21 1 0.33333300 0.66666700 0.62590200 1.0
Ta Ta22 1 0.33333300 0.66666700 0.87356700 1.0
Ta Ta23 1 0.33040900 0.32558600 0.18792900 1.0
Ta Ta24 1 0.32595400 0.33161600 0.43601200 1.0
Ta Ta25 1 0.33103100 0.32548200 0.68754400 1.0
Ta Ta26 1 0.32974600 0.33306000 0.93824400 1.0
Ta Ta27 1 0.67441400 0.00482400 0.18792900 1.0
Ta Ta28 1 0.66838400 0.99433700 0.43601200 1.0
Ta Ta29 1 0.67451800 0.00554800 0.68754400 1.0
Ta Ta30 1 0.66694000 0.99668500 0.93824400 1.0
Ta Ta31 1 0.33351300 0.00368000 0.06406200 1.0
Ta Ta32 1 0.32575800 0.99483000 0.31256300 1.0
Ta Ta33 1 0.32664500 0.00045600 0.56156200 1.0
Ta Ta34 1 0.67016600 0.66648700 0.06406200 1.0
Ta Ta35 1 0.67381200 0.67335500 0.56156200 1.0
Ta Ta36 1 0.66907200 0.67424200 0.31256300 1.0
Ta Ta37 1 0.67425600 0.66858300 0.81214300 1.0
Ta Ta38 1 0.66666700 0.33333300 0.37395900 1.0
Ta Ta39 1 0.66666700 0.33333300 0.87500300 1.0
Ta Ta40 1 0.66666700 0.33333300 0.62550000 1.0
Ta Ta41 1 0.66666700 0.33333300 0.00177300 1.0
Ta Ta42 1 0.66666700 0.33333300 0.25104700 1.0
Ta Ta43 1 0.66666700 0.33333300 0.49786400 1.0
Ta Ta44 1 0.99632000 0.32983400 0.06406200 1.0
Ta Ta45 1 0.00517000 0.33092800 0.31256300 1.0
Ta Ta46 1 0.99954400 0.32618800 0.56156200 1.0
Ta Ta47 1 0.99432700 0.32574400 0.81214300 1.0
N N48 1 0.00811300 0.66654500 0.03135400 1.0
N N49 1 0.99943600 0.66928400 0.27978400 1.0
N N50 1 0.00110400 0.66582900 0.52875800 1.0
N N51 1 0.00763400 0.66590400 0.78036300 1.0
N N52 1 0.00640500 0.34149500 0.15637300 1.0
N N53 1 0.99394600 0.33567400 0.40445900 1.0
N N54 1 0.00271200 0.32907200 0.65452900 1.0
N N55 1 0.99889700 0.32979800 0.90530500 1.0
N N56 1 0.34172700 0.00605400 0.40445900 1.0
N N57 1 0.33090100 0.00110300 0.90530500 1.0
N N58 1 0.65843300 0.99188700 0.03135400 1.0
N N59 1 0.65827000 0.99236600 0.78036300 1.0
N N60 1 0.33228700 0.33904200 0.09582100 1.0
N N61 1 0.34038800 0.33408900 0.34409200 1.0
N N62 1 0.33486900 0.33532500 0.59448800 1.0
N N63 1 0.32885000 0.32933500 0.84504700 1.0
N N64 1 0.33345500 0.34156700 0.03135400 1.0
N N65 1 0.33071600 0.33015200 0.27978400 1.0
N N66 1 0.33417100 0.33527500 0.52875800 1.0
N N67 1 0.33409600 0.34173000 0.78036300 1.0
N N68 1 0.66941100 0.66960500 0.22079900 1.0
N N69 1 0.67495000 0.67120100 0.46876900 1.0
N N70 1 0.65788800 0.66503700 0.71919000 1.0
N N71 1 0.66334300 0.66399300 0.97100300 1.0
N N72 1 0.66432600 0.65827300 0.40445900 1.0
N N73 1 0.65850500 0.66491100 0.15637300 1.0
N N74 1 0.67092800 0.67364000 0.65452900 1.0
N N75 1 0.67020200 0.66909900 0.90530500 1.0
N N76 1 0.33039500 0.99980600 0.22079900 1.0
N N77 1 0.33508900 0.99359500 0.15637300 1.0
N N78 1 0.32879900 0.00375000 0.46876900 1.0
N N79 1 0.33496300 0.99285100 0.71919000 1.0
N N80 1 0.32636000 0.99728800 0.65452900 1.0
N N81 1 0.33600700 0.99935000 0.97100300 1.0
N N82 1 0.66095800 0.99324500 0.09582100 1.0
N N83 1 0.66591100 0.00629900 0.34409200 1.0
N N84 1 0.66467500 0.99954400 0.59448800 1.0
N N85 1 0.67066500 0.99951500 0.84504700 1.0
N N86 1 0.66984800 0.00056400 0.27978400 1.0
N N87 1 0.66472500 0.99889600 0.52875800 1.0
N N88 1 0.99370100 0.65961200 0.34409200 1.0
N N89 1 0.00675500 0.66771300 0.09582100 1.0
N N90 1 0.00045600 0.66513100 0.59448800 1.0
N N91 1 0.00048500 0.67115000 0.84504700 1.0
N N92 1 0.99625000 0.32505000 0.46876900 1.0
N N93 1 0.00019400 0.33058900 0.22079900 1.0
N N94 1 0.00714900 0.34211200 0.71919000 1.0
N N95 1 0.00065000 0.33665700 0.97100300 1.0
