Na2(ReS2)3

弹性数据 ELA

MP-ID: mp-541895 · 空间群: C2/c (#15)

Materials Project API

基础信息

化学式

Na2(ReS2)3

MP-ID

mp-541895

元素数

位点数

密度

5.9577

g/cm³

体积

888.56

Å³

晶胞参数 a

9.3078

晶胞参数 b

9.3078

晶胞参数 c

11.5634

α 角

87.20

β 角

87.20

γ 角

62.67

空间群

C2/c

点群

2/m

晶体系统

Monoclinic

Bravais 格子

稳定性

Yes

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
11.15	7.9370	95.3	(1,1,-2,0)
12.99	6.8175	92.4	(1,0,-1,1)
13.36	6.6277	100.0	(1,0,-1,-1)
15.35	5.7722	19.7	(0,0,0,2)
18.33	4.8408	2.2	(1,-1,0,0)
18.48	4.8008	6.5	(1,1,-2,2)
18.48	4.8001	2.3	(1,0,-1,2)
19.11	4.6431	2.0	(2,1,-3,0)
20.25	4.3847	2.1	(2,1,-3,1)
20.98	4.2347	3.0	(2,1,-3,-1)
21.50	4.1328	1.8	(2,0,-2,0)
25.83	3.4495	2.1	(1,0,-1,-3)
26.14	3.4087	1.9	(2,0,-2,2)
29.19	3.0590	5.2	(2,-1,-1,1)
29.37	3.0413	3.6	(2,-1,-1,-1)
29.61	3.0167	3.6	(3,2,-5,0)
30.21	2.9584	3.1	(3,2,-5,1)
30.47	2.9339	2.3	(3,1,-4,-1)
30.92	2.8923	5.0	(2,1,-3,-3)
31.29	2.8591	5.1	(2,0,-2,3)
32.12	2.7869	1.6	(2,-1,-1,2)
32.43	2.7609	4.5	(3,1,-4,2)
32.44	2.7603	3.0	(2,-1,-1,-2)
33.64	2.6638	9.9	(1,1,-2,-4)

获取直接链接

能量属性

形成能/原子

-0.99345

eV/atom

能量/原子

-6.88910

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-20.1690

eV/atom

体积/原子

20.19

Å³

c/a 比

1.2423

电子属性

金属性

非金属

带隙

1.442

直接带隙

Yes

CBM

N/A

磁性属性

磁性

总磁矩

0.0000

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

36.443

GPa

G_VRH

20.662

GPa

杨氏模量 E

52.133

GPa

泊松比 ν

0.262

Pugh 比 K/G

1.764

维氏硬度估算

3.054

GPa

韧性

Brittle

各向异性

0.739

拉梅 λ

22.668

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

S · 0.545

元素家族

Metalloid-Nonmetal

溶质分数

0.455

间隙分数

0.000

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

0.7390

均匀泊松比 ν

0.2620

Debye 温度

226.3

声速

2,070.3

m/s

均匀度

0.2620

关联任务

关联的计算任务 ID（2 个）

aaaboxjz aaagakld

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-541895

参考引用

The crystal structure and related material properties of Na2(ReS2)3 were obtained from the Materials Project database (MP-ID: mp-541895, 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_Na2(ReS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30783325
_cell_length_b   9.30783325
_cell_length_c   11.56337787
_cell_angle_alpha   87.19736812
_cell_angle_beta   87.19736812
_cell_angle_gamma   62.67484261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2(ReS2)3
_chemical_formula_sum   'Na8 Re12 S24'
_cell_volume   888.55713408
_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
  Na  Na0  1  0.58460080  0.41539920  0.25000000  1.0
  Na  Na1  1  0.41539920  0.58460080  0.75000000  1.0
  Na  Na2  1  0.21605376  0.78394624  0.25000000  1.0
  Na  Na3  1  0.78394624  0.21605376  0.75000000  1.0
  Na  Na4  1  0.35978286  0.89347531  0.99305737  1.0
  Na  Na5  1  0.10652469  0.64021714  0.50694263  1.0
  Na  Na6  1  0.64021714  0.10652469  0.00694263  1.0
  Na  Na7  1  0.89347531  0.35978286  0.49305737  1.0
  Re  Re8  1  0.59550857  0.80847766  0.58797670  1.0
  Re  Re9  1  0.19152234  0.40449143  0.91202330  1.0
  Re  Re10  1  0.40449143  0.19152234  0.41202330  1.0
  Re  Re11  1  0.80847766  0.59550857  0.08797670  1.0
  Re  Re12  1  0.52167970  0.88252896  0.36926049  1.0
  Re  Re13  1  0.11747104  0.47832030  0.13073951  1.0
  Re  Re14  1  0.47832030  0.11747104  0.63073951  1.0
  Re  Re15  1  0.88252896  0.52167970  0.86926049  1.0
  Re  Re16  1  0.70029151  0.98754098  0.46747530  1.0
  Re  Re17  1  0.01245902  0.29970849  0.03252470  1.0
  Re  Re18  1  0.29970849  0.01245902  0.53252470  1.0
  Re  Re19  1  0.98754098  0.70029151  0.96747530  1.0
  S  S20  1  0.75094137  0.92292206  0.66904905  1.0
  S  S21  1  0.07707794  0.24905863  0.83095095  1.0
  S  S22  1  0.24905863  0.07707794  0.33095095  1.0
  S  S23  1  0.92292206  0.75094137  0.16904905  1.0
  S  S24  1  0.58313852  0.27232693  0.50846602  1.0
  S  S25  1  0.72767307  0.41686148  0.99153398  1.0
  S  S26  1  0.41686148  0.72767307  0.49153398  1.0
  S  S27  1  0.27232693  0.58313852  0.00846602  1.0
  S  S28  1  0.61693409  0.05957428  0.26889435  1.0
  S  S29  1  0.94042572  0.38306591  0.23110565  1.0
  S  S30  1  0.38306591  0.94042572  0.73110565  1.0
  S  S31  1  0.05957428  0.61693409  0.76889435  1.0
  S  S32  1  0.79213830  0.70328078  0.43029619  1.0
  S  S33  1  0.29671922  0.20786170  0.06970381  1.0
  S  S34  1  0.20786170  0.29671922  0.56970381  1.0
  S  S35  1  0.70328078  0.79213830  0.93029619  1.0
  S  S36  1  0.72665180  0.54285859  0.69625896  1.0
  S  S37  1  0.45714141  0.27334820  0.80374104  1.0
  S  S38  1  0.27334820  0.45714141  0.30374104  1.0
  S  S39  1  0.54285859  0.72665180  0.19625896  1.0
  S  S40  1  0.96615181  0.96945017  0.42340055  1.0
  S  S41  1  0.03054983  0.03384819  0.07659945  1.0
  S  S42  1  0.03384819  0.03054983  0.57659945  1.0
  S  S43  1  0.96945017  0.96615181  0.92340055  1.0

获取直接链接