CaAl2SiO6
弹性数据 ELAMP-ID: mp-1019584 · 空间群: P2/c (#13)
基础信息
化学式
CaAl2SiO6
MP-ID
mp-1019584
元素数
4
位点数
40
密度
3.3193
g/cm³
体积
436.48
ų
晶胞参数 a
8.7513
Å
晶胞参数 b
5.3344
Å
晶胞参数 c
9.6969
Å
α 角
74.63
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2/c
点群
2/m
晶体系统
Monoclinic
布拉维格子
Monoclinic P
稳定性
否
堆积分数
0.5240
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）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.11 | 8.7513 | 1.1 | (1,0,0) |
| 18.98 | 4.6750 | 4.2 | (0,0,2) |
| 20.30 | 4.3757 | 4.1 | (2,0,0) |
| 24.30 | 3.6622 | 3.2 | (1,1,2) |
| 26.81 | 3.3252 | 1.4 | (2,1,1) |
| 27.93 | 3.1946 | 17.7 | (2,0,2) |
| 29.97 | 2.9815 | 100.0 | (2,1,-1) |
| 30.45 | 2.9360 | 28.6 | (1,0,3) |
| 30.80 | 2.9030 | 41.1 | (1,1,-2) |
| 32.14 | 2.7847 | 1.1 | (3,0,1) |
| 34.89 | 2.5717 | 1.6 | (0,2,0) |
| 35.08 | 2.5578 | 39.0 | (0,2,2) |
| 35.18 | 2.5512 | 1.7 | (1,2,1) |
| 35.37 | 2.5374 | 25.8 | (3,1,0) |
| 35.91 | 2.5008 | 49.7 | (2,1,3) |
| 38.07 | 2.3635 | 3.4 | (3,1,2) |
| 39.25 | 2.2955 | 18.6 | (1,1,4) |
| 40.45 | 2.2302 | 10.3 | (1,2,3) |
| 40.69 | 2.2172 | 2.2 | (2,2,0) |
| 40.87 | 2.2082 | 13.4 | (2,2,2) |
| 42.44 | 2.1298 | 13.2 | (3,0,3) |
| 42.71 | 2.1170 | 15.2 | (3,1,-2) |
| 43.00 | 2.1033 | 11.9 | (2,1,-3) |
| 43.91 | 2.0617 | 1.1 | (2,0,4) |
能量属性
形成能/原子
-3.42825
eV/atom
能量/原子
-7.88924
eV/atom
凸包距离
0.0168
eV/atom
未修正能量
-7.4770
eV/atom
体积/原子
10.91
ų
c/a 比
-
电子属性
金属性
非金属
带隙
4.606
eV
直接带隙
是
导带底 CBM
N/A
eV
磁性属性
磁性
否
总磁矩
0.0008
μB
磁有序
NM
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
125.948
GPa
剪切模量 GVRH
71.471
GPa
杨氏模量 E
180.307
GPa
泊松比 ν
0.261
Pugh 比 K/G
1.762
维氏硬度估算
9.526
GPa
韧性
Brittle
各向异性
0.575
拉梅 λ
78.301
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.100
弹性数据特征
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.5750
均匀泊松比 ν
0.2610
Debye 温度
839.9
K
声速
5,158.5
m/s
均匀度
0.2610
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1019584
参考引用
The crystal structure and related material properties of CaAl2SiO6 were obtained from the Materials Project database (MP-ID: mp-1019584, 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_CaAl2SiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75132800
_cell_length_b 5.33435000
_cell_length_c 9.69689454
_cell_angle_alpha 74.62660104
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAl2SiO6
_chemical_formula_sum 'Ca4 Al8 Si4 O24'
_cell_volume 436.47929042
_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 0.93674600 0.00000000 0.75000000 1.0
Ca Ca1 1 0.44201600 0.50000000 0.25000000 1.0
Ca Ca2 1 0.55798400 0.50000000 0.75000000 1.0
Ca Ca3 1 0.06325400 0.00000000 0.25000000 1.0
Al Al4 1 0.65372100 0.82394100 0.96630500 1.0
Al Al5 1 0.65372100 0.17605900 0.53369500 1.0
Al Al6 1 0.34627900 0.17605900 0.03369500 1.0
Al Al7 1 0.34627900 0.82394100 0.46630500 1.0
Al Al8 1 0.34718600 0.00000000 0.75000000 1.0
Al Al9 1 0.83917900 0.50000000 0.25000000 1.0
Al Al10 1 0.16082100 0.50000000 0.75000000 1.0
Al Al11 1 0.65281400 0.00000000 0.25000000 1.0
Si Si12 1 0.15211500 0.32630900 0.45783700 1.0
Si Si13 1 0.15211500 0.67369100 0.04216300 1.0
Si Si14 1 0.84788500 0.67369100 0.54216300 1.0
Si Si15 1 0.84788500 0.32630900 0.95783700 1.0
O O16 1 0.15763800 0.23740500 0.63579400 1.0
O O17 1 0.98732600 0.30573600 0.38217900 1.0
O O18 1 0.22477400 0.61780800 0.39579500 1.0
O O19 1 0.67705800 0.73238300 0.15405900 1.0
O O20 1 0.48028600 0.80413900 0.88312600 1.0
O O21 1 0.73685600 0.13249200 0.89441000 1.0
O O22 1 0.15763800 0.76259500 0.86420600 1.0
O O23 1 0.98732600 0.69426400 0.11782100 1.0
O O24 1 0.22477400 0.38219200 0.10420500 1.0
O O25 1 0.67705800 0.26761700 0.34594100 1.0
O O26 1 0.48028600 0.19586100 0.61687400 1.0
O O27 1 0.73685600 0.86750800 0.60559000 1.0
O O28 1 0.32294200 0.26761700 0.84594100 1.0
O O29 1 0.51971400 0.19586100 0.11687400 1.0
O O30 1 0.26314400 0.86750800 0.10559000 1.0
O O31 1 0.84236200 0.76259500 0.36420600 1.0
O O32 1 0.01267400 0.69426400 0.61782100 1.0
O O33 1 0.77522600 0.38219200 0.60420500 1.0
O O34 1 0.32294200 0.73238300 0.65405900 1.0
O O35 1 0.51971400 0.80413900 0.38312600 1.0
O O36 1 0.26314400 0.13249200 0.39441000 1.0
O O37 1 0.84236200 0.23740500 0.13579400 1.0
O O38 1 0.01267400 0.30573600 0.88217900 1.0
O O39 1 0.77522600 0.61780800 0.89579500 1.0
