Na2Al2(SiO4)3

弹性数据 ELA

MP-ID: mp-1196695 · 空间群: Fdd2 (#43)

Materials Project API

基础信息

化学式

Na2Al2(SiO4)3

MP-ID

mp-1196695

元素数

位点数

密度

2.2021

g/cm³

体积

567.35

Å³

晶胞参数 a

12.9538

晶胞参数 b

9.7848

晶胞参数 c

9.7429

α 角

83.11

β 角

48.58

γ 角

48.30

空间群

Fdd2

点群

mm2

晶体系统

Orthorhombic

布拉维格子

Orthorhombic F

稳定性

否

堆积分数

0.7400

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 24）

2θ	d (Å)	I	hkl
13.67	6.4768	59.5	(0,1,-1)
14.78	5.9946	100.0	(1,1,1)
19.33	4.5910	14.9	(2,2,0)
19.43	4.5687	31.7	(2,0,2)
20.16	4.4044	36.7	(2,2,1)
20.21	4.3945	80.2	(2,1,2)
21.66	4.1023	13.5	(1,2,-1)
21.73	4.0903	11.3	(1,-1,2)
24.46	3.6393	5.0	(3,2,2)
27.54	3.2384	8.3	(0,2,-2)
28.08	3.1783	32.9	(3,3,1)
28.12	3.1729	8.9	(1,2,1)
28.14	3.1710	22.2	(1,1,2)
28.18	3.1672	37.7	(3,0,2)
29.81	2.9973	29.6	(2,2,2)
30.93	2.8909	8.8	(2,-1,3)
31.37	2.8519	55.3	(4,3,2)
31.43	2.8466	36.6	(1,-1,3)
34.37	2.6091	12.3	(3,3,2)
34.41	2.6060	12.0	(3,2,3)
35.30	2.5428	2.3	(1,3,-2)
37.08	2.4242	27.8	(4,3,0)
37.16	2.4193	2.4	(0,3,-2)
37.24	2.4143	22.2	(4,0,3)

获取直接链接

能量属性

形成能/原子

-2.62047

eV/atom

能量/原子

-7.13764

eV/atom

凸包距离

0.2177

eV/atom

未修正能量

-6.7037

eV/atom

体积/原子

14.93

Å³

c/a 比

电子属性

金属性

非金属

带隙

0.572

直接带隙

是

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

8.0004

μB

磁有序

磁性位点数

磁化强度/体积

0.014100

μB/Å³

弹性属性

体积模量 K_VRH

46.316

GPa

剪切模量 G_VRH

26.647

GPa

杨氏模量 E

67.077

GPa

泊松比 ν

0.259

Pugh 比 K/G

1.738

维氏硬度估算

4.147

GPa

韧性

Ductile

各向异性

0.946

拉梅 λ

28.551

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

O · 0.632

元素家族

Metalloid-Nonmetal

溶质分数

0.368

间隙分数

0.158

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

0.9460

均匀泊松比 ν

0.2590

Debye 温度

592.9

声速

3,865.8

m/s

均匀度

0.2590

关联任务

关联的计算任务 ID（2 个）

aaadunjg aaaedhbx

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1196695

参考引用

The crystal structure and related material properties of Na2Al2(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-1196695, 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.}
}

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原始 CIF 数据

# generated using pymatgen
data_Na2Al2(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.95382541
_cell_length_b   9.78480397
_cell_length_c   9.74285187
_cell_angle_alpha   83.11264864
_cell_angle_beta   48.58252916
_cell_angle_gamma   48.30482219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Al2(SiO4)3
_chemical_formula_sum   'Na4 Al4 Si6 O24'
_cell_volume   567.35072766
_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
  Na  Na0  1  0.11444600  0.44789800  0.83019300  1.0
  Na  Na1  1  0.60746400  0.83019300  0.44789800  1.0
  Na  Na2  1  0.41980700  0.64253600  0.13555400  1.0
  Na  Na3  1  0.80210200  0.13555400  0.64253600  1.0
  Al  Al4  1  0.00262800  0.69111700  0.56554300  1.0
  Al  Al5  1  0.74071200  0.56554300  0.69111700  1.0
  Al  Al6  1  0.68445700  0.50928800  0.24737200  1.0
  Al  Al7  1  0.55888300  0.24737200  0.50928800  1.0
  Si  Si8  1  0.26570400  0.23429600  0.23429600  1.0
  Si  Si9  1  0.01570400  0.98429600  0.98429600  1.0
  Si  Si10  1  0.24524600  0.68276900  0.55834800  1.0
  Si  Si11  1  0.51363700  0.55834800  0.68276900  1.0
  Si  Si12  1  0.69165200  0.73636300  0.00475400  1.0
  Si  Si13  1  0.56723100  0.00475400  0.73636300  1.0
  O  O14  1  0.20758800  0.43129300  0.32890300  1.0
  O  O15  1  0.03221600  0.32890300  0.43129300  1.0
  O  O16  1  0.92109700  0.21778400  0.04241200  1.0
  O  O17  1  0.81870700  0.04241200  0.21778400  1.0
  O  O18  1  0.11548700  0.75984500  0.51642800  1.0
  O  O19  1  0.60824000  0.51642800  0.75984600  1.0
  O  O20  1  0.73357200  0.64176000  0.13451300  1.0
  O  O21  1  0.49015500  0.13451300  0.64176000  1.0
  O  O22  1  0.89940100  0.67566300  0.79633700  1.0
  O  O23  1  0.62860000  0.79633700  0.67566300  1.0
  O  O24  1  0.45366300  0.62140000  0.35059900  1.0
  O  O25  1  0.57433700  0.35059900  0.62140000  1.0
  O  O26  1  0.33572600  0.46719800  0.56970300  1.0
  O  O27  1  0.62737200  0.56970300  0.46719800  1.0
  O  O28  1  0.68029700  0.62262800  0.91427400  1.0
  O  O29  1  0.78280200  0.91427400  0.62262800  1.0
  O  O30  1  0.06279900  0.90016900  0.79539500  1.0
  O  O31  1  0.24163700  0.79539500  0.90016900  1.0
  O  O32  1  0.45460500  0.00836300  0.18720100  1.0
  O  O33  1  0.34983100  0.18720100  0.00836300  1.0
  O  O34  1  0.50809400  0.32424100  0.05982200  1.0
  O  O35  1  0.10784300  0.05982200  0.32424100  1.0
  O  O36  1  0.19017800  0.14215700  0.74190600  1.0
  O  O37  1  0.92575900  0.74190600  0.14215700  1.0

获取直接链接