Nd11Hg45
传统材料 TRAMP-ID: mp-1201594 · 空间群: F-43m (#216)
基础信息
化学式
Nd11Hg45
MP-ID
mp-1201594
元素数
2
位点数
112
密度
12.5576
g/cm³
体积
2,806.86
ų
晶胞参数 a
15.8336
Å
晶胞参数 b
15.8336
Å
晶胞参数 c
15.8336
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.32912
eV/atom
能量/原子
-45.77821
eV/atom
凸包距离
0.0342
eV/atom
未修正能量
-1.4596
eV/atom
体积/原子
25.06
ų
c/a 比
1.0000
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
No
总磁矩
0.3461
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000120
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
Hg · 0.804
元素家族
N/A
溶质分数
0.196
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.700
家族
Binary Alloy
基质元素
Hg · 0.804
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1201594
参考引用
The crystal structure and related material properties of Nd11Hg45 were obtained from the Materials Project database (MP-ID: mp-1201594, 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_Nd11Hg45
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.83356333
_cell_length_b 15.83356333
_cell_length_c 15.83356333
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd11Hg45
_chemical_formula_sum 'Nd22 Hg90'
_cell_volume 2806.86155715
_cell_formula_units_Z 2
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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.01573600 0.32976100 0.63876600 1.0
Nd Nd2 1 0.01573600 0.01573600 0.63876600 1.0
Nd Nd3 1 0.32976100 0.01573600 0.63876600 1.0
Nd Nd4 1 0.01573600 0.63876600 0.32976100 1.0
Nd Nd5 1 0.32976100 0.63876600 0.01573600 1.0
Nd Nd6 1 0.01573600 0.63876600 0.01573600 1.0
Nd Nd7 1 0.63876600 0.01573600 0.01573600 1.0
Nd Nd8 1 0.63876600 0.32976100 0.01573600 1.0
Nd Nd9 1 0.63876600 0.01573600 0.32976100 1.0
Nd Nd10 1 0.32976100 0.01573600 0.01573600 1.0
Nd Nd11 1 0.01573600 0.01573600 0.32976100 1.0
Nd Nd12 1 0.01573600 0.32976100 0.01573600 1.0
Nd Nd13 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd14 1 0.40581400 0.40581400 0.78255900 1.0
Nd Nd15 1 0.40581400 0.78255900 0.40581400 1.0
Nd Nd16 1 0.78255900 0.40581400 0.40581400 1.0
Nd Nd17 1 0.40581400 0.40581400 0.40581400 1.0
Nd Nd18 1 0.66180900 0.66180900 0.01457200 1.0
Nd Nd19 1 0.66180900 0.01457200 0.66180900 1.0
Nd Nd20 1 0.01457200 0.66180900 0.66180900 1.0
Nd Nd21 1 0.66180900 0.66180900 0.66180900 1.0
Hg Hg22 1 0.08295000 0.08295000 0.75115100 1.0
Hg Hg23 1 0.08295000 0.75115100 0.08295000 1.0
Hg Hg24 1 0.75115100 0.08295000 0.08295000 1.0
Hg Hg25 1 0.08295000 0.08295000 0.08295000 1.0
Hg Hg26 1 0.91457900 0.91457900 0.25626200 1.0
Hg Hg27 1 0.91457900 0.25626200 0.91457900 1.0
Hg Hg28 1 0.25626200 0.91457900 0.91457900 1.0
Hg Hg29 1 0.91457900 0.91457900 0.91457900 1.0
Hg Hg30 1 0.15350800 0.15350800 0.84649200 1.0
Hg Hg31 1 0.84649200 0.15350800 0.84649200 1.0
Hg Hg32 1 0.15350800 0.84649200 0.84649200 1.0
Hg Hg33 1 0.84649200 0.84649200 0.15350800 1.0
Hg Hg34 1 0.15350800 0.84649200 0.15350800 1.0
Hg Hg35 1 0.84649200 0.15350800 0.15350800 1.0
Hg Hg36 1 0.39186900 0.19965500 0.01660800 1.0
Hg Hg37 1 0.39186900 0.39186900 0.01660800 1.0
Hg Hg38 1 0.19965500 0.39186900 0.01660800 1.0
Hg Hg39 1 0.39186900 0.01660800 0.19965500 1.0
Hg Hg40 1 0.19965500 0.01660800 0.39186900 1.0
Hg Hg41 1 0.39186900 0.01660800 0.39186900 1.0
Hg Hg42 1 0.01660800 0.39186900 0.39186900 1.0
Hg Hg43 1 0.01660800 0.19965500 0.39186900 1.0
Hg Hg44 1 0.01660800 0.39186900 0.19965500 1.0
Hg Hg45 1 0.19965500 0.39186900 0.39186900 1.0
Hg Hg46 1 0.39186900 0.39186900 0.19965500 1.0
Hg Hg47 1 0.39186900 0.19965500 0.39186900 1.0
Hg Hg48 1 0.16221700 0.16221700 0.51335000 1.0
Hg Hg49 1 0.16221700 0.51335000 0.16221700 1.0
Hg Hg50 1 0.51335000 0.16221700 0.16221700 1.0
Hg Hg51 1 0.16221700 0.16221700 0.16221700 1.0
Hg Hg52 1 0.25853700 0.61426600 0.86865900 1.0
Hg Hg53 1 0.25853700 0.25853700 0.86865900 1.0
Hg Hg54 1 0.61426600 0.25853700 0.86865900 1.0
Hg Hg55 1 0.25853700 0.86865900 0.61426600 1.0
Hg Hg56 1 0.61426600 0.86865900 0.25853700 1.0
Hg Hg57 1 0.25853700 0.86865900 0.25853700 1.0
Hg Hg58 1 0.86865900 0.25853700 0.25853700 1.0
Hg Hg59 1 0.86865900 0.61426600 0.25853700 1.0
Hg Hg60 1 0.86865900 0.25853700 0.61426600 1.0
Hg Hg61 1 0.61426600 0.25853700 0.25853700 1.0
Hg Hg62 1 0.25853700 0.25853700 0.61426600 1.0
Hg Hg63 1 0.25853700 0.61426600 0.25853700 1.0
Hg Hg64 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg65 1 0.64209900 0.44952200 0.26628000 1.0
Hg Hg66 1 0.64209900 0.64209900 0.26628000 1.0
Hg Hg67 1 0.44952200 0.64209900 0.26628000 1.0
Hg Hg68 1 0.64209900 0.26628000 0.44952200 1.0
Hg Hg69 1 0.44952200 0.26628000 0.64209900 1.0
Hg Hg70 1 0.64209900 0.26628000 0.64209900 1.0
Hg Hg71 1 0.26628000 0.64209900 0.64209900 1.0
Hg Hg72 1 0.26628000 0.44952200 0.64209900 1.0
Hg Hg73 1 0.26628000 0.64209900 0.44952200 1.0
Hg Hg74 1 0.44952200 0.64209900 0.64209900 1.0
Hg Hg75 1 0.64209900 0.64209900 0.44952200 1.0
Hg Hg76 1 0.64209900 0.44952200 0.64209900 1.0
Hg Hg77 1 0.51183200 0.83720800 0.13912800 1.0
Hg Hg78 1 0.51183200 0.51183200 0.13912800 1.0
Hg Hg79 1 0.83720800 0.51183200 0.13912800 1.0
Hg Hg80 1 0.51183200 0.13912800 0.83720800 1.0
Hg Hg81 1 0.83720800 0.13912800 0.51183200 1.0
Hg Hg82 1 0.51183200 0.13912800 0.51183200 1.0
Hg Hg83 1 0.13912800 0.51183200 0.51183200 1.0
Hg Hg84 1 0.13912800 0.83720800 0.51183200 1.0
Hg Hg85 1 0.13912800 0.51183200 0.83720800 1.0
Hg Hg86 1 0.83720800 0.51183200 0.51183200 1.0
Hg Hg87 1 0.51183200 0.51183200 0.83720800 1.0
Hg Hg88 1 0.51183200 0.83720800 0.51183200 1.0
Hg Hg89 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg90 1 0.82789400 0.82789400 0.51631700 1.0
Hg Hg91 1 0.82789400 0.51631700 0.82789400 1.0
Hg Hg92 1 0.51631700 0.82789400 0.82789400 1.0
Hg Hg93 1 0.82789400 0.82789400 0.82789400 1.0
Hg Hg94 1 0.91141200 0.91141200 0.58858800 1.0
Hg Hg95 1 0.58858800 0.91141200 0.58858800 1.0
Hg Hg96 1 0.91141200 0.58858800 0.58858800 1.0
Hg Hg97 1 0.58858800 0.58858800 0.91141200 1.0
Hg Hg98 1 0.91141200 0.58858800 0.91141200 1.0
Hg Hg99 1 0.58858800 0.91141200 0.91141200 1.0
Hg Hg100 1 0.76484900 0.06584400 0.40445700 1.0
Hg Hg101 1 0.76484900 0.76484900 0.40445700 1.0
Hg Hg102 1 0.06584400 0.76484900 0.40445700 1.0
Hg Hg103 1 0.76484900 0.40445700 0.06584400 1.0
Hg Hg104 1 0.06584400 0.40445700 0.76484900 1.0
Hg Hg105 1 0.76484900 0.40445700 0.76484900 1.0
Hg Hg106 1 0.40445700 0.76484900 0.76484900 1.0
Hg Hg107 1 0.40445700 0.06584400 0.76484900 1.0
Hg Hg108 1 0.40445700 0.76484900 0.06584400 1.0
Hg Hg109 1 0.06584400 0.76484900 0.76484900 1.0
Hg Hg110 1 0.76484900 0.76484900 0.06584400 1.0
Hg Hg111 1 0.76484900 0.06584400 0.76484900 1.0