Li7NbN4

弹性数据 ELA

MP-ID: mp-14827 · 空间群: Pa-3 (#205)

Materials Project API

基础信息

化学式

Li7NbN4

MP-ID

mp-14827

元素数

位点数

密度

2.8195

g/cm³

体积

930.64

Å³

晶胞参数 a

9.7632

晶胞参数 b

9.7632

晶胞参数 c

9.7632

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

稳定性

Yes

堆积分数

0.5236

能量属性

形成能/原子

-0.91529

eV/atom

能量/原子

-7.41162

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-7.4116

eV/atom

体积/原子

9.69

Å³

c/a 比

1.0000

电子属性

金属性

非金属

带隙

3.331

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

K_VRH

81.654

GPa

G_VRH

63.726

GPa

杨氏模量 E

151.711

GPa

泊松比 ν

0.190

Pugh 比 K/G

1.281

维氏硬度估算

14.006

GPa

韧性

Ductile

各向异性

0.568

拉梅 λ

39.170

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 A^U

0.5680

均匀泊松比 ν

0.1900

Debye 温度

731.9

声速

5,243.1

m/s

均匀度

0.1900

关联任务

关联的计算任务 ID（3 个）

aaaboxju aaaclqrn aaagaixj

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-14827

参考引用

The crystal structure and related material properties of Li7NbN4 were obtained from the Materials Project database (MP-ID: mp-14827, 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_Li7NbN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76322162
_cell_length_b   9.76322162
_cell_length_c   9.76322162
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7NbN4
_chemical_formula_sum   'Li56 Nb8 N32'
_cell_volume   930.63513129
_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  0.13117256  0.36882744  0.63117256  1.0
  Li  Li1  1  0.36882744  0.63117256  0.13117256  1.0
  Li  Li2  1  0.63117256  0.13117256  0.36882744  1.0
  Li  Li3  1  0.86882744  0.86882744  0.86882744  1.0
  Li  Li4  1  0.86882744  0.63117256  0.36882744  1.0
  Li  Li5  1  0.63117256  0.36882744  0.86882744  1.0
  Li  Li6  1  0.36882744  0.86882744  0.63117256  1.0
  Li  Li7  1  0.13117256  0.13117256  0.13117256  1.0
  Li  Li8  1  0.62031991  0.90003531  0.63187019  1.0
  Li  Li9  1  0.12031991  0.59996469  0.36812981  1.0
  Li  Li10  1  0.37968009  0.40003531  0.86812981  1.0
  Li  Li11  1  0.59996469  0.36812981  0.12031991  1.0
  Li  Li12  1  0.86812981  0.37968009  0.40003531  1.0
  Li  Li13  1  0.36812981  0.12031991  0.59996469  1.0
  Li  Li14  1  0.90003531  0.63187019  0.62031991  1.0
  Li  Li15  1  0.63187019  0.62031991  0.90003531  1.0
  Li  Li16  1  0.40003531  0.86812981  0.37968009  1.0
  Li  Li17  1  0.09996469  0.13187019  0.87968009  1.0
  Li  Li18  1  0.13187019  0.87968009  0.09996469  1.0
  Li  Li19  1  0.87968009  0.09996469  0.13187019  1.0
  Li  Li20  1  0.37968009  0.09996469  0.36812981  1.0
  Li  Li21  1  0.87968009  0.40003531  0.63187019  1.0
  Li  Li22  1  0.62031991  0.59996469  0.13187019  1.0
  Li  Li23  1  0.63986098  0.11647184  0.86862554  1.0
  Li  Li24  1  0.40003531  0.63187019  0.87968009  1.0
  Li  Li25  1  0.63187019  0.87968009  0.40003531  1.0
  Li  Li26  1  0.09996469  0.36812981  0.37968009  1.0
  Li  Li27  1  0.36812981  0.37968009  0.09996469  1.0
  Li  Li28  1  0.59996469  0.13187019  0.62031991  1.0
  Li  Li29  1  0.90003531  0.86812981  0.12031991  1.0
  Li  Li30  1  0.86812981  0.12031991  0.90003531  1.0
  Li  Li31  1  0.12031991  0.90003531  0.86812981  1.0
  Li  Li32  1  0.13137446  0.13986098  0.38352816  1.0
  Li  Li33  1  0.63137446  0.36013902  0.61647184  1.0
  Li  Li34  1  0.86862554  0.63986098  0.11647184  1.0
  Li  Li35  1  0.36013902  0.61647184  0.63137446  1.0
  Li  Li36  1  0.11647184  0.86862554  0.63986098  1.0
  Li  Li37  1  0.61647184  0.63137446  0.36013902  1.0
  Li  Li38  1  0.13986098  0.38352816  0.13137446  1.0
  Li  Li39  1  0.38352816  0.13137446  0.13986098  1.0
  Li  Li40  1  0.63137446  0.13986098  0.11647184  1.0
  Li  Li41  1  0.11647184  0.63137446  0.13986098  1.0
  Li  Li42  1  0.13986098  0.11647184  0.63137446  1.0
  Li  Li43  1  0.36013902  0.88352816  0.13137446  1.0
  Li  Li44  1  0.61647184  0.86862554  0.86013902  1.0
  Li  Li45  1  0.86013902  0.61647184  0.86862554  1.0
  Li  Li46  1  0.38352816  0.36862554  0.63986098  1.0
  Li  Li47  1  0.88352816  0.13137446  0.36013902  1.0
  Li  Li48  1  0.63986098  0.38352816  0.36862554  1.0
  Li  Li49  1  0.13137446  0.36013902  0.88352816  1.0
  Li  Li50  1  0.36862554  0.63986098  0.38352816  1.0
  Li  Li51  1  0.86862554  0.86013902  0.61647184  1.0
  Li  Li52  1  0.36862554  0.86013902  0.88352816  1.0
  Li  Li53  1  0.88352816  0.36862554  0.86013902  1.0
  Li  Li54  1  0.86013902  0.88352816  0.36862554  1.0
  Li  Li55  1  0.13187019  0.62031991  0.59996469  1.0
  Nb  Nb56  1  0.37254286  0.12745714  0.87254286  1.0
  Nb  Nb57  1  0.12745714  0.87254286  0.37254286  1.0
  Nb  Nb58  1  0.87254286  0.37254286  0.12745714  1.0
  Nb  Nb59  1  0.62745714  0.62745714  0.62745714  1.0
  Nb  Nb60  1  0.62745714  0.87254286  0.12745714  1.0
  Nb  Nb61  1  0.87254286  0.12745714  0.62745714  1.0
  Nb  Nb62  1  0.12745714  0.62745714  0.87254286  1.0
  Nb  Nb63  1  0.37254286  0.37254286  0.37254286  1.0
  N  N64  1  0.25669455  0.24330545  0.75669455  1.0
  N  N65  1  0.24330545  0.75669455  0.25669455  1.0
  N  N66  1  0.75669455  0.25669455  0.24330545  1.0
  N  N67  1  0.74330545  0.74330545  0.74330545  1.0
  N  N68  1  0.74330545  0.75669455  0.24330545  1.0
  N  N69  1  0.75669455  0.24330545  0.74330545  1.0
  N  N70  1  0.24330545  0.74330545  0.75669455  1.0
  N  N71  1  0.25669455  0.25669455  0.25669455  1.0
  N  N72  1  0.75469507  0.01278774  0.50899127  1.0
  N  N73  1  0.25469507  0.48721226  0.49100873  1.0
  N  N74  1  0.24530493  0.51278774  0.99100873  1.0
  N  N75  1  0.48721226  0.49100873  0.25469507  1.0
  N  N76  1  0.99100873  0.24530493  0.51278774  1.0
  N  N77  1  0.49100873  0.25469507  0.48721226  1.0
  N  N78  1  0.01278774  0.50899127  0.75469507  1.0
  N  N79  1  0.50899127  0.75469507  0.01278774  1.0
  N  N80  1  0.51278774  0.99100873  0.24530493  1.0
  N  N81  1  0.98721226  0.00899127  0.74530493  1.0
  N  N82  1  0.00899127  0.74530493  0.98721226  1.0
  N  N83  1  0.74530493  0.98721226  0.00899127  1.0
  N  N84  1  0.24530493  0.98721226  0.49100873  1.0
  N  N85  1  0.74530493  0.51278774  0.50899127  1.0
  N  N86  1  0.75469507  0.48721226  0.00899127  1.0
  N  N87  1  0.51278774  0.50899127  0.74530493  1.0
  N  N88  1  0.00899127  0.75469507  0.48721226  1.0
  N  N89  1  0.50899127  0.74530493  0.51278774  1.0
  N  N90  1  0.98721226  0.49100873  0.24530493  1.0
  N  N91  1  0.49100873  0.24530493  0.98721226  1.0
  N  N92  1  0.48721226  0.00899127  0.75469507  1.0
  N  N93  1  0.01278774  0.99100873  0.25469507  1.0
  N  N94  1  0.99100873  0.25469507  0.01278774  1.0
  N  N95  1  0.25469507  0.01278774  0.99100873  1.0

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