As2Pd5
传统材料 TRAMP-ID: mp-1214686 · 空间群: P6_3cm (#185)
基础信息
化学式
As2Pd5
MP-ID
mp-1214686
元素数
2
位点数
42
密度
10.4996
g/cm³
体积
647.11
ų
晶胞参数 a
7.3537
Å
晶胞参数 b
7.3537
Å
晶胞参数 c
13.8177
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3cm
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
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 |
|---|---|---|---|
| 12.81 | 6.9089 | 1.0 | (0,0,0,2) |
| 13.91 | 6.3685 | 1.7 | (1,0,-1,0) |
| 24.21 | 3.6768 | 1.5 | (2,-1,-1,0) |
| 27.48 | 3.2458 | 2.0 | (2,-1,-1,2) |
| 28.02 | 3.1842 | 1.1 | (2,0,-2,0) |
| 29.42 | 3.0365 | 2.1 | (1,0,-1,4) |
| 30.92 | 2.8919 | 6.2 | (2,0,-2,2) |
| 31.12 | 2.8735 | 1.7 | (1,1,-2,3) |
| 31.12 | 2.8735 | 3.3 | (2,-1,-1,3) |
| 35.66 | 2.5176 | 10.5 | (2,-1,-1,4) |
| 37.36 | 2.4071 | 1.2 | (2,1,-3,0) |
| 37.36 | 2.4071 | 2.4 | (3,-1,-2,0) |
| 37.94 | 2.3714 | 38.6 | (3,-1,-2,1) |
| 38.45 | 2.3413 | 46.8 | (2,0,-2,4) |
| 39.12 | 2.3030 | 2.2 | (0,0,0,6) |
| 39.65 | 2.2731 | 5.0 | (3,-1,-2,2) |
| 39.65 | 2.2731 | 2.5 | (3,-2,-1,2) |
| 40.85 | 2.2091 | 100.0 | (2,-1,-1,5) |
| 41.71 | 2.1657 | 4.0 | (1,0,-1,6) |
| 42.37 | 2.1333 | 2.8 | (2,1,-3,3) |
| 42.37 | 2.1333 | 5.6 | (3,-1,-2,3) |
| 42.59 | 2.1228 | 55.0 | (3,0,-3,0) |
| 42.59 | 2.1228 | 27.5 | (3,-3,0,0) |
| 45.95 | 1.9749 | 16.3 | (3,-1,-2,4) |
能量属性
形成能/原子
-0.35029
eV/atom
能量/原子
-20.95277
eV/atom
凸包距离
0.0172
eV/atom
未修正能量
-20.9528
eV/atom
体积/原子
15.41
ų
c/a 比
1.8790
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
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
Pd · 0.714
元素家族
N/A
溶质分数
0.286
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.631
家族
Binary Alloy
基质元素
Pd · 0.714
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-1214686
参考引用
The crystal structure and related material properties of As2Pd5 were obtained from the Materials Project database (MP-ID: mp-1214686, 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_As2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35368592
_cell_length_b 7.35368592
_cell_length_c 13.81772511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999373
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2Pd5
_chemical_formula_sum 'As12 Pd30'
_cell_volume 647.10888378
_cell_formula_units_Z 6
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
As As0 1 0.66666700 0.33333300 0.55288992 1.0
As As1 1 0.33333300 0.66666700 0.05288992 1.0
As As2 1 0.66666700 0.33333300 0.05288992 1.0
As As3 1 0.33333300 0.66666700 0.55288992 1.0
As As4 1 0.67333028 0.67333028 0.78264309 1.0
As As5 1 -0.00000000 0.32666972 0.78264309 1.0
As As6 1 0.32666972 0.32666972 0.28264309 1.0
As As7 1 0.00000000 0.67333028 0.28264309 1.0
As As8 1 0.32666972 -0.00000000 0.78264309 1.0
As As9 1 0.67333028 0.00000000 0.28264309 1.0
As As10 1 0.00000000 -0.00000000 0.01261351 1.0
As As11 1 0.00000000 -0.00000000 0.51261351 1.0
Pd Pd12 1 0.66666700 0.33333300 0.84036547 1.0
Pd Pd13 1 0.33333300 0.66666700 0.34036547 1.0
Pd Pd14 1 0.66666700 0.33333300 0.34036547 1.0
Pd Pd15 1 0.33333300 0.66666700 0.84036547 1.0
Pd Pd16 1 0.70398441 0.70398441 0.58894618 1.0
Pd Pd17 1 -0.00000000 0.29601559 0.58894618 1.0
Pd Pd18 1 0.29601559 0.29601559 0.08894618 1.0
Pd Pd19 1 0.00000000 0.70398441 0.08894618 1.0
Pd Pd20 1 0.29601559 -0.00000000 0.58894618 1.0
Pd Pd21 1 0.70398441 0.00000000 0.08894618 1.0
Pd Pd22 1 0.76014840 0.76014840 0.38215712 1.0
Pd Pd23 1 -0.00000000 0.23985160 0.38215712 1.0
Pd Pd24 1 0.23985160 0.23985160 0.88215712 1.0
Pd Pd25 1 0.00000000 0.76014840 0.88215712 1.0
Pd Pd26 1 0.23985160 -0.00000000 0.38215712 1.0
Pd Pd27 1 0.76014840 0.00000000 0.88215712 1.0
Pd Pd28 1 0.38709253 0.38709253 0.69421620 1.0
Pd Pd29 1 -0.00000000 0.61290747 0.69421620 1.0
Pd Pd30 1 0.61290747 0.61290747 0.19421620 1.0
Pd Pd31 1 0.00000000 0.38709253 0.19421620 1.0
Pd Pd32 1 0.61290747 -0.00000000 0.69421620 1.0
Pd Pd33 1 0.38709253 0.00000000 0.19421620 1.0
Pd Pd34 1 0.00000000 -0.00000000 0.71583252 1.0
Pd Pd35 1 0.00000000 -0.00000000 0.21583252 1.0
Pd Pd36 1 0.60238021 0.60238021 0.97471748 1.0
Pd Pd37 1 0.00000000 0.39761979 0.97471748 1.0
Pd Pd38 1 0.39761979 0.39761979 0.47471748 1.0
Pd Pd39 1 -0.00000000 0.60238021 0.47471748 1.0
Pd Pd40 1 0.39761979 0.00000000 0.97471748 1.0
Pd Pd41 1 0.60238021 -0.00000000 0.47471748 1.0
