基础信息
化学式
TbNd11N11
MP-ID
mp-3270386
元素数
3
位点数
23
密度
7.7473
g/cm³
体积
407.17
ų
晶胞参数 a
9.6105
Å
晶胞参数 b
9.6105
Å
晶胞参数 c
6.2916
Å
α 角
89.97
°
β 角
89.97
°
γ 角
44.48
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
Yes
堆积分数
-
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 |
|---|---|---|---|
| 9.94 | 8.8955 | 1.2 | (1,1,0) |
| 30.11 | 2.9684 | 100.0 | (2,0,-1) |
| 30.13 | 2.9663 | 50.0 | (1,1,2) |
| 30.14 | 2.9652 | 49.8 | (3,3,0) |
| 34.91 | 2.5705 | 96.2 | (3,1,1) |
| 34.94 | 2.5677 | 47.7 | (2,2,-2) |
| 50.16 | 1.8188 | 16.6 | (2,-2,0) |
| 50.21 | 1.8169 | 32.9 | (1,-1,3) |
| 50.23 | 1.8164 | 16.5 | (4,4,2) |
| 50.23 | 1.8163 | 16.3 | (3,5,-1) |
| 50.23 | 1.8163 | 16.3 | (5,3,-1) |
| 59.63 | 1.5505 | 7.4 | (3,-1,2) |
| 59.63 | 1.5505 | 7.4 | (1,-3,-2) |
| 59.64 | 1.5504 | 14.7 | (5,1,0) |
| 59.67 | 1.5495 | 14.8 | (4,2,3) |
| 59.69 | 1.5492 | 14.6 | (6,4,1) |
| 59.70 | 1.5489 | 7.2 | (2,4,-3) |
| 59.70 | 1.5489 | 7.2 | (4,2,-3) |
| 59.71 | 1.5487 | 7.3 | (1,1,-4) |
| 59.73 | 1.5482 | 7.2 | (5,5,-2) |
| 62.59 | 1.4842 | 8.2 | (0,4,-2) |
| 62.59 | 1.4842 | 8.2 | (4,0,-2) |
| 62.64 | 1.4832 | 8.2 | (2,2,4) |
| 62.66 | 1.4826 | 8.1 | (6,6,0) |
能量属性
形成能/原子
-1.59672
eV/atom
能量/原子
-21.38980
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.3898
eV/atom
体积/原子
17.70
ų
c/a 比
0.6547
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
1.0288
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.002530
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 · 0.478
元素家族
N/A
溶质分数
0.522
间隙分数
0.478
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.560
家族
Nd-rich Multi-Component
基质元素
Nd · 0.478
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-3270386
参考引用
The crystal structure and related material properties of TbNd11N11 were obtained from the Materials Project database (MP-ID: mp-3270386, 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_TbNd11N11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61048210
_cell_length_b 9.61048253
_cell_length_c 6.29164176
_cell_angle_alpha 89.97183593
_cell_angle_beta 89.97183335
_cell_angle_gamma 44.48202708
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNd11N11
_chemical_formula_sum 'Tb1 Nd11 N11'
_cell_volume 407.17154383
_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
Tb Tb0 1 0.75249784 0.75249784 0.99912518 1.0
Nd Nd1 1 0.50119833 0.99856196 0.50051354 1.0
Nd Nd2 1 0.17350341 0.65118776 0.82897535 1.0
Nd Nd3 1 0.82506543 0.35047792 0.17105446 1.0
Nd Nd4 1 0.35047792 0.82506543 0.17105446 1.0
Nd Nd5 1 0.99856196 0.50119833 0.50051354 1.0
Nd Nd6 1 0.65118776 0.17350341 0.82897535 1.0
Nd Nd7 1 0.91210568 0.91210568 0.35224907 1.0
Nd Nd8 1 0.58348708 0.58348708 0.67340856 1.0
Nd Nd9 1 0.24770792 0.24770792 0.00181460 1.0
Nd Nd10 1 0.41709596 0.41709596 0.32784551 1.0
Nd Nd11 1 0.08674010 0.08674010 0.64784110 1.0
N N12 1 0.75324010 0.24661201 0.49946206 1.0
N N13 1 0.42096078 0.91431876 0.83637749 1.0
N N14 1 0.07541663 0.58924693 0.16248537 1.0
N N15 1 0.58924693 0.07541663 0.16248537 1.0
N N16 1 0.24661201 0.75324010 0.49946206 1.0
N N17 1 0.91431876 0.42096078 0.83637749 1.0
N N18 1 0.83352488 0.83352488 0.66856978 1.0
N N19 1 0.50005863 0.50005863 0.99989140 1.0
N N20 1 0.16474609 0.16474609 0.33845791 1.0
N N21 1 0.66636226 0.66636226 0.32031570 1.0
N N22 1 0.33588456 0.33588456 0.67274563 1.0
