基础信息
化学式
Nd12(OsC3)5
MP-ID
mp-1210077
元素数
3
位点数
32
密度
8.5532
g/cm³
体积
555.68
ų
晶胞参数 a
10.9636
Å
晶胞参数 b
10.9635
Å
晶胞参数 c
5.3381
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
X 射线衍射
衍射图谱
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 |
|---|---|---|---|
| 9.31 | 9.4948 | 1.7 | (1,0,-1,0) |
| 9.31 | 9.4947 | 3.4 | (1,-1,0,0) |
| 16.17 | 5.4818 | 5.5 | (2,-1,-1,0) |
| 16.17 | 5.4818 | 5.5 | (1,1,-2,0) |
| 16.17 | 5.4818 | 5.5 | (1,-2,1,0) |
| 16.61 | 5.3381 | 3.5 | (0,0,0,1) |
| 18.69 | 4.7474 | 1.3 | (2,0,-2,0) |
| 18.69 | 4.7474 | 1.3 | (2,-2,0,0) |
| 18.69 | 4.7474 | 1.3 | (0,2,-2,0) |
| 19.07 | 4.6532 | 8.3 | (1,0,-1,1) |
| 19.07 | 4.6531 | 8.3 | (1,-1,0,1) |
| 19.07 | 4.6531 | 8.3 | (0,1,-1,1) |
| 24.81 | 3.5887 | 1.2 | (3,-1,-2,0) |
| 24.81 | 3.5887 | 1.2 | (2,1,-3,0) |
| 24.81 | 3.5887 | 1.2 | (3,-2,-1,0) |
| 24.81 | 3.5887 | 1.2 | (1,2,-3,0) |
| 24.81 | 3.5887 | 2.5 | (2,-3,1,0) |
| 25.10 | 3.5475 | 2.1 | (2,0,-2,1) |
| 25.10 | 3.5474 | 2.1 | (2,-2,0,1) |
| 25.10 | 3.5474 | 2.1 | (0,2,-2,1) |
| 30.00 | 2.9782 | 20.8 | (3,-1,-2,1) |
| 30.00 | 2.9782 | 20.8 | (3,-1,-2,-1) |
| 30.00 | 2.9782 | 41.7 | (2,1,-3,1) |
| 30.00 | 2.9782 | 41.7 | (3,-2,-1,1) |
能量属性
形成能/原子
-0.39031
eV/atom
能量/原子
-24.36378
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.3638
eV/atom
体积/原子
17.36
ų
c/a 比
0.4869
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
0.0004
μB
磁有序
AFM
磁性位点数
2
磁化强度/体积
0.000000
μB/ų
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
C · 0.469
元素家族
N/A
溶质分数
0.531
间隙分数
0.469
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.506
家族
C-rich Multi-Component
基质元素
C · 0.469
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1210077
参考引用
The crystal structure and related material properties of Nd12(OsC3)5 were obtained from the Materials Project database (MP-ID: mp-1210077, 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
|
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原始 CIF 数据
# generated using pymatgen
data_Nd12(OsC3)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.96362124
_cell_length_b 10.96349127
_cell_length_c 5.33812801
_cell_angle_alpha 89.99999766
_cell_angle_beta 89.99999822
_cell_angle_gamma 119.99966131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12(OsC3)5
_chemical_formula_sum 'Nd12 Os5 C15'
_cell_volume 555.67901559
_cell_formula_units_Z 1
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
Nd Nd0 1 0.79348172 -0.00000907 0.49999998 1.0
Nd Nd1 1 0.00001002 0.79348571 0.49999987 1.0
Nd Nd2 1 0.20651463 0.20651416 0.50000001 1.0
Nd Nd3 1 0.27312851 0.45779683 0.00000007 1.0
Nd Nd4 1 0.54220912 0.81533701 0.00000005 1.0
Nd Nd5 1 0.45776161 0.27311753 -0.00000033 1.0
Nd Nd6 1 0.18466264 0.72687014 0.00000002 1.0
Nd Nd7 1 0.81535479 0.54223282 -0.00000007 1.0
Nd Nd8 1 0.72687932 0.18465358 -0.00000005 1.0
Nd Nd9 1 0.42824784 -0.00002303 0.49999995 1.0
Nd Nd10 1 0.00002450 0.42828626 0.49999998 1.0
Nd Nd11 1 0.57172647 0.57174862 0.49999996 1.0
Os Os12 1 0.16076836 -0.00001555 0.00000003 1.0
Os Os13 1 0.00000995 0.16078181 0.00000026 1.0
Os Os14 1 0.83922375 0.83921951 0.99999963 1.0
Os Os15 1 0.33332715 0.66666430 0.50000008 1.0
Os Os16 1 0.66667149 0.33333760 0.49999990 1.0
C C17 1 0.33143928 -0.00001404 0.00000006 1.0
C C18 1 0.00001107 0.33145260 0.00000016 1.0
C C19 1 0.66855023 0.66855734 -0.00000018 1.0
C C20 1 0.80044911 -0.00000311 -0.00000002 1.0
C C21 1 0.00000076 0.80045009 -0.00000013 1.0
C C22 1 0.19955053 0.19954702 0.00000004 1.0
C C23 1 0.45272037 -0.00000395 -0.00000002 1.0
C C24 1 0.00000188 0.45273180 0.00000001 1.0
C C25 1 0.54727261 0.54727265 -0.00000005 1.0
C C26 1 0.28759111 0.47439789 0.50000006 1.0
C C27 1 0.52559282 0.81319807 0.50000002 1.0
C C28 1 0.47439304 0.28759570 0.49999970 1.0
C C29 1 0.18678543 0.71239556 0.50000006 1.0
C C30 1 0.81322297 0.52562271 0.49999993 1.0
C C31 1 0.71241594 0.18680144 0.50000000 1.0
