Pd34Se11
传统材料 TRAMP-ID: mp-568593 · 空间群: P2_1/c (#14)
基础信息
化学式
Pd34Se11
MP-ID
mp-568593
元素数
2
位点数
90
密度
10.0525
g/cm³
体积
1,482.34
ų
晶胞参数 a
5.6107
Å
晶胞参数 b
12.2785
Å
晶胞参数 c
21.8276
Å
α 角
99.68
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.18538
eV/atom
能量/原子
-21.03166
eV/atom
凸包距离
0.0185
eV/atom
未修正能量
-4.9379
eV/atom
体积/原子
16.47
ų
c/a 比
3.8904
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
Pd · 0.756
元素家族
N/A
溶质分数
0.244
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.629
家族
Binary Alloy
基质元素
Pd · 0.756
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-568593
参考引用
The crystal structure and related material properties of Pd34Se11 were obtained from the Materials Project database (MP-ID: mp-568593, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Pd34Se11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61071475
_cell_length_b 12.27848081
_cell_length_c 21.82762234
_cell_angle_alpha 99.67531977
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd34Se11
_chemical_formula_sum 'Pd68 Se22'
_cell_volume 1482.33880237
_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
Pd Pd0 1 0.57189426 0.06031407 0.44961666 1.0
Pd Pd1 1 0.88930622 0.59221581 0.47858485 1.0
Pd Pd2 1 0.38930622 0.90778419 0.02141515 1.0
Pd Pd3 1 0.57960963 0.21934729 0.74313951 1.0
Pd Pd4 1 0.89054139 0.45184484 0.17455942 1.0
Pd Pd5 1 0.08698789 0.72631797 0.37071041 1.0
Pd Pd6 1 0.70243109 0.74897756 0.58462428 1.0
Pd Pd7 1 0.35199146 0.58654806 0.71384792 1.0
Pd Pd8 1 0.79756891 0.24897756 0.08462428 1.0
Pd Pd9 1 0.07189426 0.43968593 0.05038334 1.0
Pd Pd10 1 0.81441868 0.02802347 0.10423865 1.0
Pd Pd11 1 0.29756891 0.25102244 0.41537572 1.0
Pd Pd12 1 0.92604056 0.15727140 0.85547874 1.0
Pd Pd13 1 0.22099714 0.17559002 0.53314687 1.0
Pd Pd14 1 0.62462784 0.31530761 0.52161837 1.0
Pd Pd15 1 0.07960963 0.28065271 0.75686049 1.0
Pd Pd16 1 0.40888202 0.37635693 0.16549901 1.0
Pd Pd17 1 0.64710866 0.19213370 0.20781928 1.0
Pd Pd18 1 0.64800854 0.41345194 0.28615208 1.0
Pd Pd19 1 0.92039037 0.71934729 0.24313951 1.0
Pd Pd20 1 0.59111798 0.62364307 0.83450099 1.0
Pd Pd21 1 0.37537216 0.68469239 0.47838163 1.0
Pd Pd22 1 0.60945861 0.95184484 0.67455942 1.0
Pd Pd23 1 0.58698789 0.77368203 0.12928959 1.0
Pd Pd24 1 0.11069378 0.40778419 0.52141515 1.0
Pd Pd25 1 0.85199146 0.91345194 0.78615208 1.0
Pd Pd26 1 0.14800854 0.08654806 0.21384792 1.0
Pd Pd27 1 0.09111798 0.87635693 0.66549901 1.0
Pd Pd28 1 0.57395944 0.65727140 0.35547874 1.0
Pd Pd29 1 0.29534665 0.03509883 0.77493479 1.0
Pd Pd30 1 0.81460450 0.36293527 0.40464050 1.0
Pd Pd31 1 0.57949746 0.50332639 0.06620888 1.0
Pd Pd32 1 0.87537216 0.81530761 0.02161837 1.0
Pd Pd33 1 0.20243109 0.75102244 0.91537572 1.0
Pd Pd34 1 0.74817782 0.39131270 0.84438442 1.0
Pd Pd35 1 0.92050254 0.00332639 0.56620888 1.0
Pd Pd36 1 0.20465335 0.53509883 0.27493479 1.0
Pd Pd37 1 0.39054139 0.04815516 0.32544058 1.0
Pd Pd38 1 0.31460450 0.13706473 0.09535950 1.0
Pd Pd39 1 0.35289134 0.80786630 0.79218072 1.0
Pd Pd40 1 0.91301211 0.27368203 0.62928959 1.0
Pd Pd41 1 0.18539550 0.63706473 0.59535950 1.0
Pd Pd42 1 0.70465335 0.96490117 0.22506521 1.0
Pd Pd43 1 0.24817782 0.10868730 0.65561558 1.0
Pd Pd44 1 0.42604056 0.34272860 0.64452126 1.0
Pd Pd45 1 0.42810574 0.93968593 0.55038334 1.0
Pd Pd46 1 0.31441868 0.47197653 0.39576135 1.0
Pd Pd47 1 0.75182218 0.89131270 0.34438442 1.0
Pd Pd48 1 0.92810574 0.56031407 0.94961666 1.0
Pd Pd49 1 0.14710866 0.30786630 0.29218072 1.0
Pd Pd50 1 0.07949746 0.99667361 0.43379112 1.0
Pd Pd51 1 0.10945861 0.54815516 0.82544058 1.0
Pd Pd52 1 0.79534665 0.46490117 0.72506521 1.0
Pd Pd53 1 0.77900286 0.82440998 0.46685313 1.0
Pd Pd54 1 0.85289134 0.69213370 0.70781928 1.0
Pd Pd55 1 0.41301211 0.22631797 0.87071041 1.0
Pd Pd56 1 0.07395944 0.84272860 0.14452126 1.0
Pd Pd57 1 0.68558132 0.52802347 0.60423865 1.0
Pd Pd58 1 0.25182218 0.60868730 0.15561558 1.0
Pd Pd59 1 0.12462784 0.18469239 0.97838163 1.0
Pd Pd60 1 0.68539550 0.86293527 0.90464050 1.0
Pd Pd61 1 0.42039037 0.78065271 0.25686049 1.0
Pd Pd62 1 0.42050254 0.49667361 0.93379112 1.0
Pd Pd63 1 0.61069378 0.09221581 0.97858485 1.0
Pd Pd64 1 0.27900286 0.67559002 0.03314687 1.0
Pd Pd65 1 0.90888202 0.12364307 0.33450099 1.0
Pd Pd66 1 0.72099714 0.32440998 0.96685313 1.0
Pd Pd67 1 0.18558132 0.97197653 0.89576135 1.0
Se Se68 1 0.58874472 0.14003985 0.58897608 1.0
Se Se69 1 0.41125528 0.85996015 0.41102392 1.0
Se Se70 1 0.04977235 0.26442635 0.17859164 1.0
Se Se71 1 0.54977235 0.23557365 0.32140836 1.0
Se Se72 1 0.91125528 0.64003985 0.08897608 1.0
Se Se73 1 0.42221234 0.96354219 0.13877610 1.0
Se Se74 1 0.91316159 0.18905147 0.45490919 1.0
Se Se75 1 0.07778766 0.46354219 0.63877610 1.0
Se Se76 1 0.08874472 0.35996015 0.91102392 1.0
Se Se77 1 0.50000000 0.50000000 0.50000000 1.0
Se Se78 1 0.58472737 0.58566458 0.22700823 1.0
Se Se79 1 0.57778766 0.03645781 0.86122390 1.0
Se Se80 1 0.58683841 0.68905147 0.95490919 1.0
Se Se81 1 0.95022765 0.73557365 0.82140836 1.0
Se Se82 1 0.08472737 0.91433542 0.27299177 1.0
Se Se83 1 0.08683841 0.81094853 0.54509081 1.0
Se Se84 1 0.45022765 0.76442635 0.67859164 1.0
Se Se85 1 0.92221234 0.53645781 0.36122390 1.0
Se Se86 1 0.41316159 0.31094853 0.04509081 1.0
Se Se87 1 0.00000000 0.00000000 0.00000000 1.0
Se Se88 1 0.91527263 0.08566458 0.72700823 1.0
Se Se89 1 0.41527263 0.41433542 0.77299177 1.0