Li7TaN4
弹性数据 ELAMP-ID: mp-14753 · 空间群: Pa-3 (#205)
基础信息
化学式
Li7TaN4
MP-ID
mp-14753
元素数
3
位点数
96
密度
4.0979
g/cm³
体积
925.73
ų
晶胞参数 a
9.7460
Å
晶胞参数 b
9.7460
Å
晶胞参数 c
9.7460
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
能量属性
形成能/原子
-0.97849
eV/atom
能量/原子
-9.46297
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-9.4630
eV/atom
体积/原子
9.64
ų
c/a 比
1.0000
电子属性
金属性
非金属
带隙
3.340
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
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
KVRH
82.815
GPa
GVRH
64.790
GPa
杨氏模量 E
154.166
GPa
泊松比 ν
0.190
Pugh 比 K/G
1.278
维氏硬度估算
14.220
GPa
韧性
Ductile
各向异性
0.560
拉梅 λ
39.622
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Li · 0.583
元素家族
Alkali-AlkEarth
溶质分数
0.417
间隙分数
0.333
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.5600
均匀泊松比 ν
0.1900
Debye 温度
613.2
K
声速
4,384.9
m/s
均匀度
0.1900
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-14753
参考引用
The crystal structure and related material properties of Li7TaN4 were obtained from the Materials Project database (MP-ID: mp-14753, 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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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Li7TaN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74603171
_cell_length_b 9.74603171
_cell_length_c 9.74603171
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li7TaN4
_chemical_formula_sum 'Li56 Ta8 N32'
_cell_volume 925.72812884
_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 0.86816819 0.35996479 0.38394173 1.0
Li Li1 1 0.36816819 0.14003521 0.61605827 1.0
Li Li2 1 0.13183181 0.85996479 0.11605827 1.0
Li Li3 1 0.14003521 0.61605827 0.36816819 1.0
Li Li4 1 0.11605827 0.13183181 0.85996479 1.0
Li Li5 1 0.61605827 0.36816819 0.14003521 1.0
Li Li6 1 0.35996479 0.38394173 0.86816819 1.0
Li Li7 1 0.38394173 0.86816819 0.35996479 1.0
Li Li8 1 0.85996479 0.11605827 0.13183181 1.0
Li Li9 1 0.64003521 0.88394173 0.63183181 1.0
Li Li10 1 0.88394173 0.63183181 0.64003521 1.0
Li Li11 1 0.63183181 0.64003521 0.88394173 1.0
Li Li12 1 0.13183181 0.64003521 0.61605827 1.0
Li Li13 1 0.63183181 0.85996479 0.38394173 1.0
Li Li14 1 0.86816819 0.14003521 0.88394173 1.0
Li Li15 1 0.85996479 0.38394173 0.63183181 1.0
Li Li16 1 0.88394173 0.86816819 0.14003521 1.0
Li Li17 1 0.38394173 0.63183181 0.85996479 1.0
Li Li18 1 0.64003521 0.61605827 0.13183181 1.0
Li Li19 1 0.61605827 0.13183181 0.64003521 1.0
Li Li20 1 0.14003521 0.88394173 0.86816819 1.0
Li Li21 1 0.35996479 0.11605827 0.36816819 1.0
Li Li22 1 0.11605827 0.36816819 0.35996479 1.0
Li Li23 1 0.86728730 0.62029484 0.09896717 1.0
Li Li24 1 0.36816819 0.35996479 0.11605827 1.0
Li Li25 1 0.12029484 0.09896717 0.63271270 1.0
Li Li26 1 0.37970516 0.90103283 0.13271270 1.0
Li Li27 1 0.09896717 0.63271270 0.12029484 1.0
Li Li28 1 0.13271270 0.37970516 0.90103283 1.0
Li Li29 1 0.63271270 0.12029484 0.09896717 1.0
Li Li30 1 0.40103283 0.36728730 0.62029484 1.0
Li Li31 1 0.36728730 0.62029484 0.40103283 1.0
Li Li32 1 0.90103283 0.13271270 0.37970516 1.0
Li Li33 1 0.59896717 0.86728730 0.87970516 1.0
Li Li34 1 0.86728730 0.87970516 0.59896717 1.0
Li Li35 1 0.87970516 0.59896717 0.86728730 1.0
Li Li36 1 0.37970516 0.59896717 0.63271270 1.0
Li Li37 1 0.87970516 0.90103283 0.36728730 1.0
Li Li38 1 0.62029484 0.09896717 0.86728730 1.0
Li Li39 1 0.90103283 0.36728730 0.87970516 1.0
Li Li40 1 0.36815859 0.36815859 0.36815859 1.0
Li Li41 1 0.13184141 0.63184141 0.86815859 1.0
Li Li42 1 0.86815859 0.13184141 0.63184141 1.0
Li Li43 1 0.63184141 0.86815859 0.13184141 1.0
Li Li44 1 0.63184141 0.63184141 0.63184141 1.0
Li Li45 1 0.86815859 0.36815859 0.13184141 1.0
Li Li46 1 0.13184141 0.86815859 0.36815859 1.0
Li Li47 1 0.36815859 0.13184141 0.86815859 1.0
Li Li48 1 0.12029484 0.40103283 0.13271270 1.0
Li Li49 1 0.13271270 0.12029484 0.40103283 1.0
Li Li50 1 0.40103283 0.13271270 0.12029484 1.0
Li Li51 1 0.09896717 0.86728730 0.62029484 1.0
Li Li52 1 0.63271270 0.37970516 0.59896717 1.0
Li Li53 1 0.59896717 0.63271270 0.37970516 1.0
Li Li54 1 0.36728730 0.87970516 0.90103283 1.0
Li Li55 1 0.62029484 0.40103283 0.36728730 1.0
Ta Ta56 1 0.12755536 0.37244464 0.62755536 1.0
Ta Ta57 1 0.37244464 0.62755536 0.12755536 1.0
Ta Ta58 1 0.62755536 0.12755536 0.37244464 1.0
Ta Ta59 1 0.87244464 0.87244464 0.87244464 1.0
Ta Ta60 1 0.87244464 0.62755536 0.37244464 1.0
Ta Ta61 1 0.62755536 0.37244464 0.87244464 1.0
Ta Ta62 1 0.37244464 0.87244464 0.62755536 1.0
Ta Ta63 1 0.12755536 0.12755536 0.12755536 1.0
N N64 1 0.00979331 0.24471602 0.01373053 1.0
N N65 1 0.50979331 0.25528398 0.98626947 1.0
N N66 1 0.99020669 0.74471602 0.48626947 1.0
N N67 1 0.25528398 0.98626947 0.50979331 1.0
N N68 1 0.48626947 0.99020669 0.74471602 1.0
N N69 1 0.98626947 0.50979331 0.25528398 1.0
N N70 1 0.24471602 0.01373053 0.00979331 1.0
N N71 1 0.01373053 0.00979331 0.24471602 1.0
N N72 1 0.74471602 0.48626947 0.99020669 1.0
N N73 1 0.75528398 0.51373053 0.49020669 1.0
N N74 1 0.51373053 0.49020669 0.75528398 1.0
N N75 1 0.49020669 0.75528398 0.51373053 1.0
N N76 1 0.99020669 0.75528398 0.98626947 1.0
N N77 1 0.49020669 0.74471602 0.01373053 1.0
N N78 1 0.00979331 0.25528398 0.51373053 1.0
N N79 1 0.74471602 0.01373053 0.49020669 1.0
N N80 1 0.51373053 0.00979331 0.25528398 1.0
N N81 1 0.01373053 0.49020669 0.74471602 1.0
N N82 1 0.75528398 0.98626947 0.99020669 1.0
N N83 1 0.98626947 0.99020669 0.75528398 1.0
N N84 1 0.25528398 0.51373053 0.00979331 1.0
N N85 1 0.24471602 0.48626947 0.50979331 1.0
N N86 1 0.48626947 0.50979331 0.24471602 1.0
N N87 1 0.50979331 0.24471602 0.48626947 1.0
N N88 1 0.24276584 0.25723416 0.74276584 1.0
N N89 1 0.25723416 0.74276584 0.24276584 1.0
N N90 1 0.74276584 0.24276584 0.25723416 1.0
N N91 1 0.75723416 0.75723416 0.75723416 1.0
N N92 1 0.75723416 0.74276584 0.25723416 1.0
N N93 1 0.74276584 0.25723416 0.75723416 1.0
N N94 1 0.25723416 0.75723416 0.74276584 1.0
N N95 1 0.24276584 0.24276584 0.24276584 1.0
