CaAl2(SiO4)2

弹性数据 ELA

MP-ID: mp-758658 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

CaAl2(SiO4)2

MP-ID

mp-758658

元素数

位点数

密度

2.7832

g/cm³

体积

663.96

Å³

晶胞参数 a

8.7607

晶胞参数 b

9.4444

晶胞参数 c

8.1320

α 角

82.18

β 角

84.94

γ 角

89.71

空间群

P-1

点群

-1

晶体系统

Triclinic

布拉维格子

Triclinic P

稳定性

否

堆积分数

0.5240

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
11.03	8.0248	2.3	(0,0,1)
13.52	6.5479	11.5	(0,1,1)
13.83	6.4043	3.0	(1,-1,0)
16.37	5.4147	1.1	(1,1,1)
17.97	4.9376	4.9	(1,-1,1)
18.97	4.6781	22.3	(0,2,0)
20.63	4.3047	12.2	(0,2,1)
21.62	4.1109	4.3	(1,2,0)
22.15	4.0124	53.8	(0,0,2)
22.32	3.9837	2.2	(2,0,1)
22.66	3.9246	13.0	(1,2,1)
23.41	3.7995	29.0	(1,-2,-1)
23.73	3.7488	18.0	(2,1,1)
24.06	3.6987	2.4	(2,0,-1)
24.82	3.5871	42.3	(2,-1,1)
24.99	3.5636	11.3	(1,-2,1)
25.24	3.5292	2.8	(1,0,-2)
25.28	3.5235	3.5	(2,-1,-1)
25.87	3.4446	1.9	(1,-1,-2)
25.90	3.4405	14.7	(1,2,-1)
26.52	3.3615	32.3	(2,1,-1)
26.55	3.3575	7.4	(1,-1,2)
27.24	3.2740	64.7	(0,2,2)
27.86	3.2021	51.4	(2,-2,0)

获取直接链接

能量属性

形成能/原子

-3.42433

eV/atom

能量/原子

-8.03441

eV/atom

凸包距离

0.0021

eV/atom

未修正能量

-7.6116

eV/atom

体积/原子

12.77

Å³

c/a 比

电子属性

金属性

非金属

带隙

4.812

直接带隙

是

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

0.0000

μB

磁有序

Unknown

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

84.622

GPa

剪切模量 G_VRH

42.222

GPa

杨氏模量 E

108.603

GPa

泊松比 ν

0.286

Pugh 比 K/G

2.004

维氏硬度估算

4.919

GPa

韧性

Brittle

各向异性

0.685

拉梅 λ

56.474

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 · 0.615

元素家族

Metalloid-Nonmetal

溶质分数

0.385

间隙分数

0.154

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

0.6850

均匀泊松比 ν

0.2860

Debye 温度

679.2

声速

4,343.0

m/s

均匀度

0.2860

关联任务

关联的计算任务 ID（3 个）

aaabsomy aaacxzwi aaadjwyf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-758658

参考引用

The crystal structure and related material properties of CaAl2(SiO4)2 were obtained from the Materials Project database (MP-ID: mp-758658, 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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原始 CIF 数据

# generated using pymatgen
data_CaAl2(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76071021
_cell_length_b   9.44434891
_cell_length_c   8.13195679
_cell_angle_alpha   82.17573783
_cell_angle_beta   84.94397759
_cell_angle_gamma   89.71413692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2(SiO4)2
_chemical_formula_sum   'Ca4 Al8 Si8 O32'
_cell_volume   663.95740088
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.07623481  0.00235334  0.23048831  1.0
  Ca  Ca1  1  0.41826849  0.42322778  0.31187246  1.0
  Ca  Ca2  1  0.58173151  0.57677222  0.68812754  1.0
  Ca  Ca3  1  0.92376519  0.99764666  0.76951269  1.0
  Al  Al4  1  0.44003398  0.18910899  0.00080255  1.0
  Al  Al5  1  0.06743182  0.69025271  0.12005583  1.0
  Al  Al6  1  0.77215103  0.45258214  0.38787762  1.0
  Al  Al7  1  0.27822775  0.05517506  0.52235414  1.0
  Al  Al8  1  0.72177225  0.94482494  0.47764586  1.0
  Al  Al9  1  0.22784897  0.54741786  0.61212238  1.0
  Al  Al10  1  0.93256818  0.30974729  0.87994417  1.0
  Al  Al11  1  0.55996602  0.81089101  0.99919745  1.0
  Si  Si12  1  0.73895738  0.05435585  0.09660581  1.0
  Si  Si13  1  0.75433386  0.54554271  0.02286384  1.0
  Si  Si14  1  0.05405235  0.29376527  0.49838569  1.0
  Si  Si15  1  0.42994404  0.79377107  0.39283621  1.0
  Si  Si16  1  0.57005596  0.20622893  0.60716379  1.0
  Si  Si17  1  0.94594765  0.70623473  0.50161431  1.0
  Si  Si18  1  0.24566614  0.45445729  0.97713616  1.0
  Si  Si19  1  0.26104262  0.94564415  0.90339419  1.0
  O  O20  1  0.28507465  0.06731102  0.02419654  1.0
  O  O21  1  0.88902652  0.14138767  0.99895353  1.0
  O  O22  1  0.36766343  0.34594350  0.06806895  1.0
  O  O23  1  0.58506275  0.14075540  0.12796571  1.0
  O  O24  1  0.21919653  0.57109895  0.10560734  1.0
  O  O25  1  0.90455578  0.62765344  0.05419626  1.0
  O  O26  1  0.67498570  0.47806600  0.20664745  1.0
  O  O27  1  0.48967215  0.78657270  0.20437937  1.0
  O  O28  1  0.03406376  0.74690920  0.31701494  1.0
  O  O29  1  0.12267752  0.14740964  0.43282014  1.0
  O  O30  1  0.94054376  0.36231524  0.36623536  1.0
  O  O31  1  0.80082261  0.98948470  0.27325333  1.0
  O  O32  1  0.43507619  0.16946229  0.49385194  1.0
  O  O33  1  0.29359069  0.91034012  0.40936104  1.0
  O  O34  1  0.19968681  0.39818510  0.50980190  1.0
  O  O35  1  0.37959235  0.62943797  0.47445666  1.0
  O  O36  1  0.62040765  0.37056203  0.52554334  1.0
  O  O37  1  0.80031319  0.60181490  0.49019810  1.0
  O  O38  1  0.70640931  0.08966088  0.59063896  1.0
  O  O39  1  0.56492381  0.83053771  0.50614806  1.0
  O  O40  1  0.19917739  0.01051530  0.72674667  1.0
  O  O41  1  0.05945624  0.63768476  0.63376464  1.0
  O  O42  1  0.87732248  0.85259036  0.56717986  1.0
  O  O43  1  0.96593624  0.25309080  0.68298506  1.0
  O  O44  1  0.51032785  0.21342830  0.79562063  1.0
  O  O45  1  0.32501430  0.52193400  0.79335255  1.0
  O  O46  1  0.09544422  0.37234656  0.94580374  1.0
  O  O47  1  0.78080347  0.42890105  0.89439266  1.0
  O  O48  1  0.41493725  0.85924460  0.87203429  1.0
  O  O49  1  0.63233657  0.65405650  0.93193105  1.0
  O  O50  1  0.11097348  0.85861233  0.00104647  1.0
  O  O51  1  0.71492535  0.93268898  0.97580346  1.0

获取直接链接