Li3YN2

弹性数据 ELA

MP-ID: mp-1029592 · 空间群: Ia-3 (#206)

Materials Project API

基础信息

化学式

Li3YN2

MP-ID

mp-1029592

元素数

位点数

密度

3.1399

g/cm³

体积

582.76

Å³

晶胞参数 a

9.1139

晶胞参数 b

9.1139

晶胞参数 c

9.1139

α 角

109.47

β 角

109.47

γ 角

109.47

空间群

Ia-3

点群

m-3

晶体系统

Cubic

布拉维格子

Cubic I

稳定性

是

堆积分数

0.6800

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å

衍射峰（Top 18）

2θ	d (Å)	I	hkl
20.67	4.2963	100.0	(1,1,0)
29.40	3.0380	6.5	(1,1,1)
31.82	2.8126	79.7	(2,1,0)
34.08	2.6310	23.1	(2,2,-2)
40.19	2.2437	23.8	(2,1,1)
47.31	1.9214	19.5	(3,2,-1)
48.96	1.8604	43.6	(4,0,0)
53.69	1.7072	22.9	(3,2,0)
58.15	1.5865	1.7	(3,3,-1)
59.58	1.5517	13.1	(4,2,-1)
61.00	1.5190	5.7	(2,2,2)
65.14	1.4321	19.8	(4,1,1)
70.45	1.3365	15.6	(5,1,0)
71.75	1.3155	5.7	(4,4,-4)
75.60	1.2578	5.7	(4,2,1)
80.63	1.1916	4.9	(5,2,0)
81.87	1.1766	6.8	(6,2,-2)
85.58	1.1348	10.5	(3,3,2)

获取直接链接

能量属性

形成能/原子

-0.92345

eV/atom

能量/原子

-5.74218

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-5.6219

eV/atom

体积/原子

12.14

Å³

c/a 比

电子属性

金属性

非金属

带隙

2.080

直接带隙

否

导带底 CBM

N/A

磁性属性

磁性

否

总磁矩

0.0013

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

体积模量 K_VRH

80.904

GPa

剪切模量 G_VRH

44.751

GPa

杨氏模量 E

113.353

GPa

泊松比 ν

0.266

Pugh 比 K/G

1.808

维氏硬度估算

6.244

GPa

韧性

Brittle

各向异性

0.614

拉梅 λ

51.070

GPa

特征分析

组成概览

元素组成（原子分数）

组成信息

主元 / 基质元素

Li · 0.500

元素家族

Alkali-AlkEarth

溶质分数

0.500

间隙分数

0.333

弹性数据特征

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

0.6140

均匀泊松比 ν

0.2660

Debye 温度

543.8

声速

4,199.4

m/s

均匀度

0.2660

关联任务

关联的计算任务 ID（4 个）

aaacgpdk aaaclrpj aaadrngh aaaedrbf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1029592

参考引用

The crystal structure and related material properties of Li3YN2 were obtained from the Materials Project database (MP-ID: mp-1029592, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

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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_Li3YN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11388334
_cell_length_b   9.11388334
_cell_length_c   9.11388334
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3YN2
_chemical_formula_sum   'Li24 Y8 N16'
_cell_volume   582.75834992
_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  0.55963200  0.50823900  0.27082000  1.0
  Li  Li1  1  0.76258100  0.99176100  0.55139300  1.0
  Li  Li2  1  0.73741900  0.28881200  0.22918000  1.0
  Li  Li3  1  0.94036800  0.21118800  0.94860700  1.0
  Li  Li4  1  0.55139300  0.76258100  0.99176100  1.0
  Li  Li5  1  0.27082000  0.55963200  0.50823900  1.0
  Li  Li6  1  0.94860700  0.94036800  0.21118800  1.0
  Li  Li7  1  0.22918000  0.73741900  0.28881200  1.0
  Li  Li8  1  0.28881200  0.22918000  0.73741900  1.0
  Li  Li9  1  0.21118800  0.94860700  0.94036800  1.0
  Li  Li10  1  0.50823900  0.27082000  0.55963200  1.0
  Li  Li11  1  0.99176100  0.55139300  0.76258100  1.0
  Li  Li12  1  0.44036800  0.49176100  0.72918000  1.0
  Li  Li13  1  0.23741900  0.00823900  0.44860700  1.0
  Li  Li14  1  0.26258100  0.71118800  0.77082000  1.0
  Li  Li15  1  0.05963200  0.78881200  0.05139300  1.0
  Li  Li16  1  0.44860700  0.23741900  0.00823900  1.0
  Li  Li17  1  0.72918000  0.44036800  0.49176100  1.0
  Li  Li18  1  0.05139300  0.05963200  0.78881200  1.0
  Li  Li19  1  0.77082000  0.26258100  0.71118800  1.0
  Li  Li20  1  0.71118800  0.77082000  0.26258100  1.0
  Li  Li21  1  0.78881200  0.05139300  0.05963200  1.0
  Li  Li22  1  0.49176100  0.72918000  0.44036800  1.0
  Li  Li23  1  0.00823900  0.44860700  0.23741900  1.0
  Y  Y24  1  0.25147300  0.25147300  0.25147300  1.0
  Y  Y25  1  0.00000000  0.24852700  0.50000000  1.0
  Y  Y26  1  0.50000000  0.00000000  0.24852700  1.0
  Y  Y27  1  0.24852700  0.50000000  0.00000000  1.0
  Y  Y28  1  0.74852700  0.74852700  0.74852700  1.0
  Y  Y29  1  0.00000000  0.75147300  0.50000000  1.0
  Y  Y30  1  0.50000000  0.00000000  0.75147300  1.0
  Y  Y31  1  0.75147300  0.50000000  0.00000000  1.0
  N  N32  1  0.00000000  0.00000000  0.00000000  1.0
  N  N33  1  0.00000000  0.50000000  0.50000000  1.0
  N  N34  1  0.50000000  0.00000000  0.50000000  1.0
  N  N35  1  0.50000000  0.50000000  0.00000000  1.0
  N  N36  1  0.25220700  0.25000000  0.50220700  1.0
  N  N37  1  0.24779300  0.75000000  0.99779300  1.0
  N  N38  1  0.50220700  0.25220700  0.25000000  1.0
  N  N39  1  0.99779300  0.24779300  0.75000000  1.0
  N  N40  1  0.75000000  0.99779300  0.24779300  1.0
  N  N41  1  0.25000000  0.50220700  0.25220700  1.0
  N  N42  1  0.74779300  0.75000000  0.49779300  1.0
  N  N43  1  0.75220700  0.25000000  0.00220700  1.0
  N  N44  1  0.49779300  0.74779300  0.75000000  1.0
  N  N45  1  0.00220700  0.75220700  0.25000000  1.0
  N  N46  1  0.25000000  0.00220700  0.75220700  1.0
  N  N47  1  0.75000000  0.49779300  0.74779300  1.0

获取直接链接