基础信息
化学式
Nd15Ge9C
MP-ID
mp-1197766
元素数
3
位点数
50
密度
6.7903
g/cm³
体积
1,383.84
ų
晶胞参数 a
6.7844
Å
晶胞参数 b
15.3470
Å
晶胞参数 c
15.3470
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3mc
点群
6mm
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 |
|---|---|---|---|
| 11.53 | 7.6735 | 1.2 | (0,2,-2,-1) |
| 14.66 | 6.0427 | 2.0 | (1,1,-2,-1) |
| 14.66 | 6.0427 | 3.9 | (1,1,-2,0) |
| 20.04 | 4.4303 | 1.5 | (0,3,-3,-3) |
| 20.04 | 4.4303 | 3.0 | (0,3,-3,0) |
| 23.18 | 3.8368 | 11.8 | (0,4,-4,-2) |
| 23.18 | 3.8367 | 5.9 | (0,2,-2,2) |
| 23.99 | 3.7094 | 5.4 | (1,3,-4,-3) |
| 23.99 | 3.7094 | 10.9 | (1,3,-4,0) |
| 26.27 | 3.3922 | 20.6 | (2,0,-2,0) |
| 27.54 | 3.2390 | 3.2 | (1,4,-5,-3) |
| 27.54 | 3.2390 | 3.2 | (1,4,-5,-1) |
| 27.54 | 3.2390 | 3.2 | (1,1,-2,3) |
| 28.78 | 3.1026 | 37.5 | (2,2,-4,-1) |
| 28.78 | 3.1026 | 18.8 | (2,1,-3,1) |
| 29.94 | 2.9841 | 1.5 | (1,4,-5,-4) |
| 29.94 | 2.9841 | 2.9 | (1,0,-1,4) |
| 30.83 | 2.9003 | 24.3 | (0,5,-5,-4) |
| 30.83 | 2.9003 | 24.3 | (0,1,-1,-5) |
| 30.83 | 2.9003 | 24.3 | (0,4,-4,1) |
| 32.19 | 2.7812 | 2.1 | (1,5,-6,-3) |
| 32.19 | 2.7812 | 2.1 | (1,-2,1,5) |
| 32.19 | 2.7812 | 2.1 | (1,3,-4,2) |
| 33.26 | 2.6934 | 50.0 | (2,3,-5,-3) |
能量属性
形成能/原子
-0.68459
eV/atom
能量/原子
-5.57901
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.5790
eV/atom
体积/原子
27.68
ų
c/a 比
2.2621
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
1.7014
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001230
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
Nd · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.040
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.623
家族
Interstitial Alloy
基质元素
Nd · 0.600
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-1197766
参考引用
The crystal structure and related material properties of Nd15Ge9C were obtained from the Materials Project database (MP-ID: mp-1197766, 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_Nd15Ge9C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78437618
_cell_length_b 15.34700000
_cell_length_c 15.34700000
_cell_angle_alpha 120.00037650
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd15Ge9C
_chemical_formula_sum 'Nd30 Ge18 C2'
_cell_volume 1383.84003491
_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 0.49971462 0.01736825 0.34223819 1.0
Nd Nd1 1 0.49971760 0.32486976 0.98263004 1.0
Nd Nd2 1 0.49971512 0.65775858 0.67513407 1.0
Nd Nd3 1 0.49971512 0.32486593 0.34224142 1.0
Nd Nd4 1 0.49971462 0.65776181 0.98263175 1.0
Nd Nd5 1 0.49971760 0.01736996 0.67513024 1.0
Nd Nd6 1 0.99971462 0.98263175 0.65776181 1.0
Nd Nd7 1 0.99971760 0.67513024 0.01736996 1.0
Nd Nd8 1 0.99971512 0.34224142 0.32486593 1.0
Nd Nd9 1 0.99971512 0.67513407 0.65775858 1.0
Nd Nd10 1 0.99971462 0.34223819 0.01736825 1.0
Nd Nd11 1 0.99971760 0.98263004 0.32486976 1.0
Nd Nd12 1 0.77084067 0.41255490 0.82511400 1.0
Nd Nd13 1 0.77084644 0.41255467 0.58744533 1.0
Nd Nd14 1 0.77084067 0.17488600 0.58744510 1.0
Nd Nd15 1 0.27084067 0.58744510 0.17488600 1.0
Nd Nd16 1 0.27084644 0.58744533 0.41255467 1.0
Nd Nd17 1 0.27084067 0.82511400 0.41255490 1.0
Nd Nd18 1 0.21121053 0.25466245 0.50932575 1.0
Nd Nd19 1 0.21121392 0.25465874 0.74534126 1.0
Nd Nd20 1 0.21121053 0.49067425 0.74533755 1.0
Nd Nd21 1 0.71121053 0.74533755 0.49067425 1.0
Nd Nd22 1 0.71121392 0.74534126 0.25465874 1.0
Nd Nd23 1 0.71121053 0.50932575 0.25466245 1.0
Nd Nd24 1 0.76741471 0.08083865 0.16168176 1.0
Nd Nd25 1 0.76742201 0.08084149 0.91915851 1.0
Nd Nd26 1 0.76741471 0.83831824 0.91916135 1.0
Nd Nd27 1 0.26741471 0.91916135 0.83831824 1.0
Nd Nd28 1 0.26742201 0.91915851 0.08084149 1.0
Nd Nd29 1 0.26741471 0.16168176 0.08083865 1.0
Ge Ge30 1 0.22278934 0.13267807 0.26537452 1.0
Ge Ge31 1 0.22278111 0.13268879 0.86731121 1.0
Ge Ge32 1 0.22278934 0.73462548 0.86732193 1.0
Ge Ge33 1 0.72278934 0.86732193 0.73462548 1.0
Ge Ge34 1 0.72278111 0.86731121 0.13268879 1.0
Ge Ge35 1 0.72278934 0.26537452 0.13267807 1.0
Ge Ge36 1 0.23494157 0.46721822 0.93444103 1.0
Ge Ge37 1 0.23494049 0.46721714 0.53278286 1.0
Ge Ge38 1 0.23494157 0.06555897 0.53278178 1.0
Ge Ge39 1 0.73494157 0.53278178 0.06555897 1.0
Ge Ge40 1 0.73494049 0.53278286 0.46721714 1.0
Ge Ge41 1 0.73494157 0.93444103 0.46721822 1.0
Ge Ge42 1 0.78607100 0.19818287 0.39638382 1.0
Ge Ge43 1 0.78607079 0.19818819 0.80181181 1.0
Ge Ge44 1 0.78607100 0.60361618 0.80181713 1.0
Ge Ge45 1 0.28607100 0.80181713 0.60361618 1.0
Ge Ge46 1 0.28607079 0.80181181 0.19818819 1.0
Ge Ge47 1 0.28607100 0.39638382 0.19818287 1.0
C C48 1 0.99039491 0.33334224 0.66665776 1.0
C C49 1 0.49039491 0.66665776 0.33334224 1.0
