Sc3C4
传统材料 TRAMP-ID: mp-28733 · 空间群: P4/mnc (#128)
基础信息
化学式
Sc3C4
MP-ID
mp-28733
元素数
2
位点数
70
密度
3.5725
g/cm³
体积
850.20
ų
晶胞参数 a
7.5161
Å
晶胞参数 b
7.5161
Å
晶胞参数 c
15.0500
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/mnc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 11.76 | 7.5250 | 3.7 | (0,0,2) |
| 13.17 | 6.7242 | 3.0 | (1,0,1) |
| 20.46 | 4.3411 | 1.1 | (1,1,2) |
| 23.65 | 3.7625 | 1.3 | (0,0,4) |
| 26.52 | 3.3613 | 2.2 | (2,1,0) |
| 29.08 | 3.0709 | 1.7 | (1,1,4) |
| 29.10 | 3.0690 | 10.0 | (2,1,2) |
| 32.03 | 2.7943 | 9.6 | (1,0,5) |
| 32.05 | 2.7924 | 100.0 | (2,1,3) |
| 33.71 | 2.6589 | 4.4 | (2,0,4) |
| 35.80 | 2.5083 | 60.6 | (0,0,6) |
| 35.82 | 2.5067 | 99.2 | (2,1,4) |
| 37.85 | 2.3768 | 95.6 | (3,1,0) |
| 38.34 | 2.3477 | 99.6 | (3,1,1) |
| 40.22 | 2.2423 | 3.2 | (2,1,5) |
| 41.61 | 2.1706 | 2.9 | (2,2,4) |
| 42.07 | 2.1479 | 14.1 | (3,1,3) |
| 43.41 | 2.0846 | 2.1 | (3,2,0) |
| 43.80 | 2.0671 | 8.7 | (1,0,7) |
| 47.20 | 1.9256 | 3.0 | (3,0,5) |
| 48.38 | 1.8813 | 8.5 | (0,0,8) |
| 48.82 | 1.8654 | 5.5 | (3,1,5) |
| 51.53 | 1.7734 | 4.7 | (1,1,8) |
| 53.08 | 1.7253 | 29.4 | (3,1,6) |
能量属性
形成能/原子
-0.54191
eV/atom
能量/原子
-11.11111
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.1111
eV/atom
体积/原子
12.15
ų
c/a 比
2.0024
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 · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.571
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.653
家族
Binary Alloy
基质元素
C · 0.571
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-28733
参考引用
The crystal structure and related material properties of Sc3C4 were obtained from the Materials Project database (MP-ID: mp-28733, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Sc3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51609489
_cell_length_b 7.51609489
_cell_length_c 15.04996468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3C4
_chemical_formula_sum 'Sc30 C40'
_cell_volume 850.19782477
_cell_formula_units_Z 10
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
Sc Sc0 1 0.78729400 0.60003805 0.64354693 1.0
Sc Sc1 1 0.21270600 0.39996195 0.64354693 1.0
Sc Sc2 1 0.10003805 0.28729400 0.85645307 1.0
Sc Sc3 1 0.60003805 0.21270600 0.64354693 1.0
Sc Sc4 1 0.39996195 0.78729400 0.64354693 1.0
Sc Sc5 1 0.71270600 0.10003805 0.85645307 1.0
Sc Sc6 1 0.28729400 0.89996195 0.85645307 1.0
Sc Sc7 1 0.89996195 0.71270600 0.85645307 1.0
Sc Sc8 1 0.21270600 0.39996195 0.35645307 1.0
Sc Sc9 1 0.78729400 0.60003805 0.35645307 1.0
Sc Sc10 1 0.89996195 0.71270600 0.14354693 1.0
Sc Sc11 1 0.39996195 0.78729400 0.35645307 1.0
Sc Sc12 1 0.60003805 0.21270600 0.35645307 1.0
Sc Sc13 1 0.28729400 0.89996195 0.14354693 1.0
Sc Sc14 1 0.71270600 0.10003805 0.14354693 1.0
Sc Sc15 1 0.10003805 0.28729400 0.14354693 1.0
Sc Sc16 1 0.30184387 0.09686642 0.50000000 1.0
Sc Sc17 1 0.69815613 0.90313358 0.50000000 1.0
Sc Sc18 1 0.59686642 0.80184387 -0.00000000 1.0
Sc Sc19 1 0.09686642 0.69815613 0.50000000 1.0
Sc Sc20 1 0.90313358 0.30184387 0.50000000 1.0
Sc Sc21 1 0.19815613 0.59686642 -0.00000000 1.0
Sc Sc22 1 0.80184387 0.40313358 -0.00000000 1.0
Sc Sc23 1 0.40313358 0.19815613 -0.00000000 1.0
Sc Sc24 1 0.50000000 0.50000000 0.81233899 1.0
Sc Sc25 1 -0.00000000 -0.00000000 0.68766101 1.0
Sc Sc26 1 0.50000000 0.50000000 0.18766101 1.0
Sc Sc27 1 -0.00000000 -0.00000000 0.31233899 1.0
Sc Sc28 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc29 1 -0.00000000 -0.00000000 -0.00000000 1.0
C C30 1 0.35016751 0.14983249 0.75000000 1.0
C C31 1 0.85016751 0.35016751 0.75000000 1.0
C C32 1 0.14983249 0.64983249 0.75000000 1.0
C C33 1 0.64983249 0.85016751 0.75000000 1.0
C C34 1 0.64983249 0.85016751 0.25000000 1.0
C C35 1 0.14983249 0.64983249 0.25000000 1.0
C C36 1 0.85016751 0.35016751 0.25000000 1.0
C C37 1 0.35016751 0.14983249 0.25000000 1.0
C C38 1 0.69307908 0.90274533 0.66789616 1.0
C C39 1 0.30692092 0.09725467 0.66789616 1.0
C C40 1 0.40274533 0.19307908 0.83210384 1.0
C C41 1 0.90274533 0.30692092 0.66789616 1.0
C C42 1 0.09725467 0.69307908 0.66789616 1.0
C C43 1 0.80692092 0.40274533 0.83210384 1.0
C C44 1 0.19307908 0.59725467 0.83210384 1.0
C C45 1 0.59725467 0.80692092 0.83210384 1.0
C C46 1 0.30692092 0.09725467 0.33210384 1.0
C C47 1 0.69307908 0.90274533 0.33210384 1.0
C C48 1 0.59725467 0.80692092 0.16789616 1.0
C C49 1 0.09725467 0.69307908 0.33210384 1.0
C C50 1 0.90274533 0.30692092 0.33210384 1.0
C C51 1 0.19307908 0.59725467 0.16789616 1.0
C C52 1 0.80692092 0.40274533 0.16789616 1.0
C C53 1 0.40274533 0.19307908 0.16789616 1.0
C C54 1 0.39365696 0.80331242 0.50000000 1.0
C C55 1 0.60634304 0.19668758 0.50000000 1.0
C C56 1 0.30331242 0.89365696 -0.00000000 1.0
C C57 1 0.80331242 0.60634304 0.50000000 1.0
C C58 1 0.19668758 0.39365696 0.50000000 1.0
C C59 1 0.10634304 0.30331242 -0.00000000 1.0
C C60 1 -0.00000000 -0.00000000 0.54263790 1.0
C C61 1 0.50000000 0.50000000 0.95736210 1.0
C C62 1 -0.00000000 -0.00000000 0.45736210 1.0
C C63 1 0.50000000 0.50000000 0.04263790 1.0
C C64 1 -0.00000000 -0.00000000 0.15697335 1.0
C C65 1 0.50000000 0.50000000 0.34302665 1.0
C C66 1 -0.00000000 -0.00000000 0.84302665 1.0
C C67 1 0.50000000 0.50000000 0.65697335 1.0
C C68 1 0.69668758 0.10634304 -0.00000000 1.0
C C69 1 0.89365696 0.69668758 -0.00000000 1.0
