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NdI3

弹性数据 ELA

MP-ID: mp-864617 · 空间群: P6_3/mmc (#194)

基础信息

化学式
NdI3
MP-ID
mp-864617
元素数
2
位点数
8
密度
3.9894
g/cm³
体积
437.01
ų
晶胞参数 a
11.0490
Å
晶胞参数 b
11.0485
Å
晶胞参数 c
4.1335
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
点群
6/mmm
晶体系统
Hexagonal
布拉维格子
Hexagonal P
稳定性
是
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
9.24 9.5690 100.0 (1,0,-1,0)
9.24 9.5685 100.0 (0,1,-1,0)
9.24 9.5684 100.0 (1,-1,0,0)
16.04 5.5246 19.6 (1,1,-2,0)
16.04 5.5245 19.6 (2,-1,-1,0)
16.04 5.5243 19.6 (1,-2,1,0)
18.54 4.7845 79.0 (2,0,-2,0)
18.55 4.7843 79.0 (0,2,-2,0)
18.55 4.7842 79.1 (2,-2,0,0)
23.44 3.7947 2.9 (0,1,-1,-1)
23.44 3.7947 2.9 (1,0,-1,-1)
23.44 3.7946 2.9 (1,-1,0,1)
23.44 3.7946 2.9 (1,-1,0,-1)
23.44 3.7946 2.9 (1,0,-1,1)
23.44 3.7945 2.9 (0,1,-1,1)
24.61 3.6167 16.7 (2,1,-3,0)
24.61 3.6167 16.7 (3,-1,-2,0)
24.62 3.6166 16.7 (1,2,-3,0)
24.62 3.6166 16.7 (3,-2,-1,0)
24.62 3.6165 16.6 (1,-3,2,0)
24.62 3.6165 16.7 (2,-3,1,0)
28.54 3.1280 67.6 (2,0,-2,-1)
28.54 3.1280 67.6 (0,2,-2,-1)
28.54 3.1279 67.6 (2,-2,0,1)
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能量属性

形成能/原子
-1.69040
eV/atom
能量/原子
-4.02545
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-27.3715
eV/atom
体积/原子
54.63
ų
c/a 比
0.3741

电子属性

金属性
非金属
带隙
2.013
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
2.955
GPa
剪切模量 GVRH
1.905
GPa
杨氏模量 E
4.704
GPa
泊松比 ν
0.235
Pugh 比 K/G
1.551
维氏硬度估算
0.000
GPa
韧性
Ductile
各向异性
24.405
拉梅 λ
1.685
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
I · 0.750
元素家族
Metalloid-Nonmetal
溶质分数
0.250
间隙分数
0.000

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
24.4050
均匀泊松比 ν
0.2350
Debye 温度
92.4
K
声速
765.8
m/s
均匀度
0.2350

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-864617
参考引用

The crystal structure and related material properties of NdI3 were obtained from the Materials Project database (MP-ID: mp-864617, 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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_NdI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04902043
_cell_length_b   11.04849459
_cell_length_c   4.13353861
_cell_angle_alpha   90.00419636
_cell_angle_beta   90.00095727
_cell_angle_gamma   119.99758804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdI3
_chemical_formula_sum   'Nd2 I6'
_cell_volume   437.00868413
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.66666476  0.33333051  0.24999758  1.0
  Nd  Nd1  1  0.33333511  0.66666768  0.75000186  1.0
  I  I2  1  0.20945277  0.41890945  0.24999132  1.0
  I  I3  1  0.79054586  0.20944717  0.75002831  1.0
  I  I4  1  0.41891595  0.20946016  0.74995466  1.0
  I  I5  1  0.79054477  0.58108687  0.75001184  1.0
  I  I6  1  0.20945578  0.79055301  0.24996129  1.0
  I  I7  1  0.58108300  0.79054015  0.25004714  1.0
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