Na(AsO2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-727450 · 空间群: C2/c (#15)

Materials Project API

基础信息

化学式

Na(AsO2)2

MP-ID

mp-727450

元素数

位点数

密度

2.7559

g/cm³

体积

1,141.59

Å³

晶胞参数 a

12.1440

晶胞参数 b

12.1440

晶胞参数 c

15.9697

α 角

58.94

β 角

58.94

γ 角

35.20

空间群

C2/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

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，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
9.09	9.7336	3.9	(1,1,0)
11.25	7.8631	2.1	(1,1,2)
12.88	6.8714	1.6	(1,0,0)
13.19	6.7142	4.6	(0,0,2)
13.31	6.6543	8.3	(1,0,1)
15.57	5.6920	32.2	(1,0,-1)
15.67	5.6546	1.0	(2,2,2)
16.60	5.3392	21.8	(1,0,2)
16.68	5.3140	17.0	(2,1,1)
17.66	5.0235	21.3	(2,1,2)
18.23	4.8668	100.0	(2,2,0)
18.24	4.8628	2.2	(2,1,0)
19.71	4.5037	1.2	(1,1,-2)
20.18	4.4004	14.6	(1,0,-2)
22.87	3.8879	14.7	(1,1,4)
23.11	3.8494	17.1	(3,3,2)
23.43	3.7973	8.4	(3,2,1)
25.14	3.5420	20.7	(1,-1,1)
25.40	3.5065	13.0	(2,1,4)
25.75	3.4604	7.0	(1,0,-3)
25.88	3.4433	34.0	(3,3,4)
26.55	3.3571	8.0	(0,0,4)
26.64	3.3461	22.3	(2,1,-2)
26.80	3.3272	36.2	(2,0,2)

获取直接链接

能量属性

形成能/原子

-1.60552

eV/atom

能量/原子

-5.95892

eV/atom

凸包距离

0.1980

eV/atom

未修正能量

-5.5664

eV/atom

体积/原子

20.39

Å³

c/a 比

1.3150

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0031

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.571

元素家族

N/A

溶质分数

0.429

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.350

家族

O-rich Multi-Component

基质元素

O · 0.571

关联任务

关联的计算任务 ID（2 个）

aaabpyce aaaebctu

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-727450

参考引用

The crystal structure and related material properties of Na(AsO2)2 were obtained from the Materials Project database (MP-ID: mp-727450, 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_Na(AsO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.14404189
_cell_length_b   12.14404189
_cell_length_c   15.96969116
_cell_angle_alpha   58.94239561
_cell_angle_beta   58.94239561
_cell_angle_gamma   35.20085511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(AsO2)2
_chemical_formula_sum   'Na8 As16 O32'
_cell_volume   1141.58926464
_cell_formula_units_Z   8
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  0.06401200  0.95556600  0.60944500  1.0
  Na  Na1  1  0.04443400  0.93598800  0.89055500  1.0
  Na  Na2  1  0.93598800  0.04443400  0.39055500  1.0
  Na  Na3  1  0.95556600  0.06401200  0.10944500  1.0
  Na  Na4  1  0.48583400  0.47303900  0.61967300  1.0
  Na  Na5  1  0.52696100  0.51416600  0.88032700  1.0
  Na  Na6  1  0.51416600  0.52696100  0.38032700  1.0
  Na  Na7  1  0.47303900  0.48583400  0.11967300  1.0
  As  As8  1  0.61637000  0.11511100  0.34681000  1.0
  As  As9  1  0.88488900  0.38363000  0.15319000  1.0
  As  As10  1  0.38363000  0.88488900  0.65319000  1.0
  As  As11  1  0.11511100  0.61637000  0.84681000  1.0
  As  As12  1  0.38030000  0.33099600  0.52917800  1.0
  As  As13  1  0.66900400  0.61970000  0.97082200  1.0
  As  As14  1  0.61970000  0.66900400  0.47082200  1.0
  As  As15  1  0.33099600  0.38030000  0.02917800  1.0
  As  As16  1  0.75018200  0.92973300  0.65001800  1.0
  As  As17  1  0.07026700  0.24981800  0.84998200  1.0
  As  As18  1  0.24981800  0.07026700  0.34998200  1.0
  As  As19  1  0.92973300  0.75018200  0.15001800  1.0
  As  As20  1  0.68501700  0.07320000  0.81343400  1.0
  As  As21  1  0.92680000  0.31498300  0.68656600  1.0
  As  As22  1  0.31498300  0.92680000  0.18656600  1.0
  As  As23  1  0.07320000  0.68501700  0.31343400  1.0
  O  O24  1  0.66453300  0.19628300  0.22575900  1.0
  O  O25  1  0.80371700  0.33546700  0.27424100  1.0
  O  O26  1  0.33546700  0.80371700  0.77424100  1.0
  O  O27  1  0.19628300  0.66453300  0.72575900  1.0
  O  O28  1  0.55457000  0.26009100  0.41042200  1.0
  O  O29  1  0.73990900  0.44543000  0.08957800  1.0
  O  O30  1  0.44543000  0.73990900  0.58957800  1.0
  O  O31  1  0.26009100  0.55457000  0.91042200  1.0
  O  O32  1  0.38393800  0.45675900  0.54304600  1.0
  O  O33  1  0.54324100  0.61606200  0.95695400  1.0
  O  O34  1  0.61606200  0.54324100  0.45695400  1.0
  O  O35  1  0.45675900  0.38393800  0.04304600  1.0
  O  O36  1  0.52797700  0.08561700  0.61871800  1.0
  O  O37  1  0.91438300  0.47202300  0.88128200  1.0
  O  O38  1  0.47202300  0.91438300  0.38128200  1.0
  O  O39  1  0.08561700  0.52797700  0.11871800  1.0
  O  O40  1  0.86434000  0.98464600  0.56856100  1.0
  O  O41  1  0.01535400  0.13566000  0.93143900  1.0
  O  O42  1  0.13566000  0.01535400  0.43143900  1.0
  O  O43  1  0.98464600  0.86434000  0.06856100  1.0
  O  O44  1  0.68888500  0.94626200  0.77549700  1.0
  O  O45  1  0.05373800  0.31111500  0.72450300  1.0
  O  O46  1  0.31111500  0.05373800  0.22450300  1.0
  O  O47  1  0.94626200  0.68888500  0.27549700  1.0
  O  O48  1  0.73668000  0.17234100  0.70265800  1.0
  O  O49  1  0.82765900  0.26332000  0.79734200  1.0
  O  O50  1  0.26332000  0.82765900  0.29734200  1.0
  O  O51  1  0.17234100  0.73668000  0.20265800  1.0
  O  O52  1  0.88816600  0.87482400  0.87585600  1.0
  O  O53  1  0.12517600  0.11183400  0.62414400  1.0
  O  O54  1  0.11183400  0.12517600  0.12414400  1.0
  O  O55  1  0.87482400  0.88816600  0.37585600  1.0

获取直接链接