基础信息
化学式
Nd12(ReC3)5
MP-ID
mp-1199583
元素数
3
位点数
32
密度
8.4082
g/cm³
体积
561.29
ų
晶胞参数 a
11.0067
Å
晶胞参数 b
11.0067
Å
晶胞参数 c
5.3499
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 |
|---|---|---|---|
| 9.28 | 9.5321 | 3.2 | (1,0,-1,0) |
| 16.11 | 5.5033 | 8.0 | (2,-1,-1,0) |
| 16.57 | 5.3499 | 1.4 | (0,0,0,1) |
| 18.62 | 4.7660 | 1.4 | (2,0,-2,0) |
| 19.02 | 4.6653 | 10.2 | (1,0,-1,1) |
| 24.71 | 3.6028 | 2.4 | (3,-1,-2,0) |
| 25.02 | 3.5587 | 1.7 | (2,0,-2,1) |
| 29.90 | 2.9883 | 100.0 | (3,-1,-2,1) |
| 32.54 | 2.7517 | 2.9 | (4,-2,-2,0) |
| 32.54 | 2.7517 | 1.5 | (2,2,-4,0) |
| 32.78 | 2.7319 | 25.6 | (3,0,-3,1) |
| 33.50 | 2.6750 | 40.3 | (0,0,0,2) |
| 33.91 | 2.6437 | 28.1 | (4,-1,-3,0) |
| 33.91 | 2.6437 | 14.0 | (3,1,-4,0) |
| 36.73 | 2.4470 | 11.3 | (4,-2,-2,1) |
| 36.73 | 2.4470 | 5.7 | (2,2,-4,1) |
| 37.38 | 2.4058 | 2.1 | (2,-1,-1,2) |
| 37.75 | 2.3830 | 2.6 | (4,0,-4,0) |
| 37.96 | 2.3701 | 8.5 | (4,-1,-3,1) |
| 41.28 | 2.1868 | 3.2 | (5,-2,-3,0) |
| 42.07 | 2.1477 | 1.1 | (3,-1,-2,2) |
| 43.51 | 2.0801 | 6.5 | (5,-1,-4,0) |
| 44.77 | 2.0242 | 3.1 | (5,-2,-3,1) |
| 46.86 | 1.9387 | 8.1 | (5,-1,-4,1) |
能量属性
形成能/原子
-0.40618
eV/atom
能量/原子
-24.28986
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.2899
eV/atom
体积/原子
17.54
ų
c/a 比
0.4861
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
0.0000
μB
磁有序
NM
磁性位点数
0
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-1199583
参考引用
The crystal structure and related material properties of Nd12(ReC3)5 were obtained from the Materials Project database (MP-ID: mp-1199583, 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(ReC3)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00666389
_cell_length_b 11.00666389
_cell_length_c 5.34990412
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12(ReC3)5
_chemical_formula_sum 'Nd12 Re5 C15'
_cell_volume 561.29093262
_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 0.72954217 0.18684073 -0.00000000 1.0
Nd Nd1 1 0.81315927 0.54270144 0.00000000 1.0
Nd Nd2 1 0.45729856 0.27045783 -0.00000000 1.0
Nd Nd3 1 0.18684073 0.72954217 0.00000000 1.0
Nd Nd4 1 0.54270144 0.81315927 0.00000000 1.0
Nd Nd5 1 0.27045783 0.45729856 -0.00000000 1.0
Nd Nd6 1 0.57754124 0.57754124 0.50000000 1.0
Nd Nd7 1 0.42245876 0.00000000 0.50000000 1.0
Nd Nd8 1 0.00000000 0.42245876 0.50000000 1.0
Nd Nd9 1 0.20560368 0.20560368 0.50000000 1.0
Nd Nd10 1 0.79439632 1.00000000 0.50000000 1.0
Nd Nd11 1 1.00000000 0.79439632 0.50000000 1.0
Re Re12 1 0.84715541 0.84715541 -0.00000000 1.0
Re Re13 1 0.15284459 1.00000000 0.00000000 1.0
Re Re14 1 1.00000000 0.15284459 0.00000000 1.0
Re Re15 1 0.66666700 0.33333300 0.50000000 1.0
Re Re16 1 0.33333300 0.66666700 0.50000000 1.0
C C17 1 0.71452956 0.18972584 0.50000000 1.0
C C18 1 0.81027416 0.52480372 0.50000000 1.0
C C19 1 0.47519628 0.28547044 0.50000000 1.0
C C20 1 0.18972584 0.71452956 0.50000000 1.0
C C21 1 0.52480372 0.81027416 0.50000000 1.0
C C22 1 0.28547044 0.47519628 0.50000000 1.0
C C23 1 0.67204382 0.67204382 0.00000000 1.0
C C24 1 0.32795618 1.00000000 -0.00000000 1.0
C C25 1 1.00000000 0.32795618 -0.00000000 1.0
C C26 1 0.54927669 0.54927669 0.00000000 1.0
C C27 1 0.45072331 -0.00000000 0.00000000 1.0
C C28 1 -0.00000000 0.45072331 -0.00000000 1.0
C C29 1 0.20678878 0.20678878 -0.00000000 1.0
C C30 1 0.79321122 0.00000000 0.00000000 1.0
C C31 1 0.00000000 0.79321122 0.00000000 1.0
