Ca5Al2(SiN4)2

弹性数据 ELA

MP-ID: mp-866314 · 空间群: Pbcn (#60)

Materials Project API

基础信息

化学式

Ca5Al2(SiN4)2

MP-ID

mp-866314

元素数

位点数

密度

3.1405

g/cm³

体积

893.76

Å³

晶胞参数 a

6.1778

晶胞参数 b

9.2950

晶胞参数 c

15.5647

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pbcn

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

Yes

堆积分数

能量属性

形成能/原子

-1.38163

eV/atom

能量/原子

-6.97433

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-6.8045

eV/atom

体积/原子

13.14

Å³

c/a 比

2.5195

电子属性

金属性

非金属

带隙

2.795

直接带隙

Yes

CBM

N/A

磁性属性

磁性

总磁矩

0.0022

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

K_VRH

125.918

GPa

G_VRH

75.063

GPa

杨氏模量 E

187.860

GPa

泊松比 ν

0.251

Pugh 比 K/G

1.677

维氏硬度估算

10.655

GPa

韧性

Ductile

各向异性

0.142

拉梅 λ

75.876

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

N · 0.471

元素家族

Metalloid-Nonmetal

溶质分数

0.529

间隙分数

0.588

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

0.1420

均匀泊松比 ν

0.2510

Debye 温度

684.6

声速

5,428.5

m/s

均匀度

0.2510

关联任务

关联的计算任务 ID（2 个）

aaabxifw aaaeffwe

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-866314

参考引用

The crystal structure and related material properties of Ca5Al2(SiN4)2 were obtained from the Materials Project database (MP-ID: mp-866314, 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

晶体结构 3D 渲染

加载 3D 结构...

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_Ca5Al2(SiN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17776600
_cell_length_b   9.29503000
_cell_length_c   15.56467300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Al2(SiN4)2
_chemical_formula_sum   'Ca20 Al8 Si8 N32'
_cell_volume   893.76275135
_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  0.67112200  0.30178300  0.10401100  1.0
  Ca  Ca1  1  0.82887800  0.19821700  0.60401100  1.0
  Ca  Ca2  1  0.82887800  0.80178300  0.89598900  1.0
  Ca  Ca3  1  0.67112200  0.69821700  0.39598900  1.0
  Ca  Ca4  1  0.32887800  0.69821700  0.89598900  1.0
  Ca  Ca5  1  0.17112200  0.80178300  0.39598900  1.0
  Ca  Ca6  1  0.17112200  0.19821700  0.10401100  1.0
  Ca  Ca7  1  0.32887800  0.30178300  0.60401100  1.0
  Ca  Ca8  1  0.86528700  0.00000000  0.25000000  1.0
  Ca  Ca9  1  0.63471300  0.50000000  0.75000000  1.0
  Ca  Ca10  1  0.13471300  0.00000000  0.75000000  1.0
  Ca  Ca11  1  0.36528700  0.50000000  0.25000000  1.0
  Ca  Ca12  1  0.62599200  0.35905400  0.42531100  1.0
  Ca  Ca13  1  0.87400800  0.14094600  0.92531100  1.0
  Ca  Ca14  1  0.87400800  0.85905400  0.57468900  1.0
  Ca  Ca15  1  0.62599200  0.64094600  0.07468900  1.0
  Ca  Ca16  1  0.37400800  0.64094600  0.57468900  1.0
  Ca  Ca17  1  0.12599200  0.85905400  0.07468900  1.0
  Ca  Ca18  1  0.12599200  0.14094600  0.42531100  1.0
  Ca  Ca19  1  0.37400800  0.35905400  0.92531100  1.0
  Al  Al20  1  0.91141200  0.35480100  0.26347700  1.0
  Al  Al21  1  0.58858800  0.14519900  0.76347700  1.0
  Al  Al22  1  0.58858800  0.85480100  0.73652300  1.0
  Al  Al23  1  0.91141200  0.64519900  0.23652300  1.0
  Al  Al24  1  0.08858800  0.64519900  0.73652300  1.0
  Al  Al25  1  0.41141200  0.85480100  0.23652300  1.0
  Al  Al26  1  0.41141200  0.14519900  0.26347700  1.0
  Al  Al27  1  0.08858800  0.35480100  0.76347700  1.0
  Si  Si28  1  0.59469200  0.00640600  0.07055000  1.0
  Si  Si29  1  0.90530800  0.49359400  0.57055000  1.0
  Si  Si30  1  0.90530800  0.50640600  0.92945000  1.0
  Si  Si31  1  0.59469200  0.99359400  0.42945000  1.0
  Si  Si32  1  0.40530800  0.99359400  0.92945000  1.0
  Si  Si33  1  0.09469200  0.50640600  0.42945000  1.0
  Si  Si34  1  0.09469200  0.49359400  0.07055000  1.0
  Si  Si35  1  0.40530800  0.00640600  0.57055000  1.0
  N  N36  1  0.86089400  0.04695700  0.09056300  1.0
  N  N37  1  0.63910600  0.45304300  0.59056300  1.0
  N  N38  1  0.63910600  0.54695700  0.90943700  1.0
  N  N39  1  0.86089400  0.95304300  0.40943700  1.0
  N  N40  1  0.13910600  0.95304300  0.90943700  1.0
  N  N41  1  0.36089400  0.54695700  0.40943700  1.0
  N  N42  1  0.36089400  0.45304300  0.09056300  1.0
  N  N43  1  0.13910600  0.04695700  0.59056300  1.0
  N  N44  1  0.51359100  0.14093000  0.49457400  1.0
  N  N45  1  0.98640900  0.35907000  0.99457400  1.0
  N  N46  1  0.98640900  0.64093000  0.50542600  1.0
  N  N47  1  0.51359100  0.85907000  0.00542600  1.0
  N  N48  1  0.48640900  0.85907000  0.50542600  1.0
  N  N49  1  0.01359100  0.64093000  0.00542600  1.0
  N  N50  1  0.01359100  0.35907000  0.49457400  1.0
  N  N51  1  0.48640900  0.14093000  0.99457400  1.0
  N  N52  1  0.63461600  0.27768600  0.26801400  1.0
  N  N53  1  0.86538400  0.22231400  0.76801400  1.0
  N  N54  1  0.86538400  0.77768600  0.73198600  1.0
  N  N55  1  0.63461600  0.72231400  0.23198600  1.0
  N  N56  1  0.36538400  0.72231400  0.73198600  1.0
  N  N57  1  0.13461600  0.77768600  0.23198600  1.0
  N  N58  1  0.13461600  0.22231400  0.26801400  1.0
  N  N59  1  0.36538400  0.27768600  0.76801400  1.0
  N  N60  1  0.92793700  0.48043100  0.16140800  1.0
  N  N61  1  0.57206300  0.01956900  0.66140800  1.0
  N  N62  1  0.57206300  0.98043100  0.83859200  1.0
  N  N63  1  0.92793700  0.51956900  0.33859200  1.0
  N  N64  1  0.07206300  0.51956900  0.83859200  1.0
  N  N65  1  0.42793700  0.98043100  0.33859200  1.0
  N  N66  1  0.42793700  0.01956900  0.16140800  1.0
  N  N67  1  0.07206300  0.48043100  0.66140800  1.0

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