K57Se34
传统材料 TRAMP-ID: mp-685089 · 空间群: P1 (#1)
基础信息
化学式
K57Se34
MP-ID
mp-685089
元素数
2
位点数
91
密度
2.5948
g/cm³
体积
3,144.19
ų
晶胞参数 a
6.1857
Å
晶胞参数 b
9.5829
Å
晶胞参数 c
58.1413
Å
α 角
84.91
°
β 角
72.94
°
γ 角
72.61
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.16468
eV/atom
能量/原子
-3.17950
eV/atom
凸包距离
0.0579
eV/atom
未修正能量
-3.0032
eV/atom
体积/原子
34.55
ų
c/a 比
9.3994
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
0.3300
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000100
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
K · 0.626
元素家族
N/A
溶质分数
0.374
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.562
家族
Binary Alloy
基质元素
K · 0.626
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-685089
参考引用
The crystal structure and related material properties of K57Se34 were obtained from the Materials Project database (MP-ID: mp-685089, 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_K57Se34
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18567347
_cell_length_b 9.58285107
_cell_length_c 58.14129800
_cell_angle_alpha 84.91499420
_cell_angle_beta 72.93980965
_cell_angle_gamma 72.61178759
_symmetry_Int_Tables_number 1
_chemical_formula_structural K57Se34
_chemical_formula_sum 'K57 Se34'
_cell_volume 3144.18823128
_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
K K0 1 0.06559040 0.70682387 0.02110025 1.0
K K1 1 0.32007370 0.32828173 0.01741190 1.0
K K2 1 0.05960399 0.70548497 0.19233187 1.0
K K3 1 0.17239047 0.83515286 0.12065344 1.0
K K4 1 0.30451804 0.33146827 0.18832029 1.0
K K5 1 0.42759373 0.82777555 0.05127215 1.0
K K6 1 0.55494602 0.13389688 0.12054379 1.0
K K7 1 0.81620985 0.13145803 0.04600981 1.0
K K8 1 0.06926719 0.69300875 0.35311425 1.0
K K9 1 0.19971919 0.81242638 0.28182415 1.0
K K10 1 0.29930643 0.31273570 0.35498929 1.0
K K11 1 0.76324967 0.52821071 0.08553618 1.0
K K12 1 0.45157341 0.81708274 0.21895265 1.0
K K13 1 0.55794485 0.15779023 0.28164768 1.0
K K14 1 0.24828598 0.50590207 0.41457002 1.0
K K15 1 0.68053046 0.68877541 0.14856135 1.0
K K16 1 0.82533313 0.13769082 0.21263855 1.0
K K17 1 0.07191821 0.69793470 0.52077247 1.0
K K18 1 0.91730426 0.30652291 0.15025905 1.0
K K19 1 0.18198730 0.87353794 0.44876114 1.0
K K20 1 0.30187875 0.31724452 0.52127017 1.0
K K21 1 0.42212658 0.86871195 0.38448431 1.0
K K22 1 0.57838689 0.13164253 0.44595771 1.0
K K23 1 0.25324560 0.50377923 0.58169074 1.0
K K24 1 0.69942316 0.68080355 0.30517404 1.0
K K25 1 0.81996490 0.12584210 0.38214050 1.0
K K26 1 0.07088532 0.69773455 0.68785913 1.0
K K27 1 0.90157191 0.31932592 0.31494402 1.0
K K28 1 0.17898765 0.87310090 0.61656972 1.0
K K29 1 0.30129215 0.31751689 0.68831488 1.0
K K30 1 0.74436008 0.49800274 0.41704530 1.0
K K31 1 0.42397119 0.86901673 0.55291553 1.0
K K32 1 0.57743655 0.13094546 0.61342309 1.0
K K33 1 0.25257285 0.50386683 0.74859838 1.0
K K34 1 0.69960584 0.68289034 0.47771713 1.0
K K35 1 0.82251396 0.12689790 0.54972286 1.0
K K36 1 0.07049452 0.69808694 0.85481547 1.0
K K37 1 0.93016870 0.30222669 0.47815133 1.0
K K38 1 0.17821009 0.87321282 0.78342334 1.0
K K39 1 0.30149547 0.31748977 0.85522775 1.0
K K40 1 0.74731867 0.49597982 0.58468200 1.0
K K41 1 0.42314556 0.86889168 0.71985930 1.0
K K42 1 0.57669843 0.13077591 0.78029616 1.0
K K43 1 0.25401718 0.50554634 0.91565682 1.0
K K44 1 0.69928913 0.68267441 0.64492229 1.0
K K45 1 0.82194969 0.12697829 0.71665652 1.0
K K46 1 0.92974215 0.30229384 0.64538782 1.0
K K47 1 0.17852504 0.87764243 0.95130657 1.0
K K48 1 0.74664238 0.49605193 0.75159205 1.0
K K49 1 0.42183763 0.86951076 0.88715453 1.0
K K50 1 0.57876627 0.12646223 0.94831110 1.0
K K51 1 0.69862746 0.68304138 0.81179165 1.0
K K52 1 0.81917471 0.12742132 0.88409947 1.0
K K53 1 0.92887592 0.30223080 0.81230857 1.0
K K54 1 0.75017512 0.49616013 0.91820907 1.0
K K55 1 0.70209341 0.68991195 0.97821545 1.0
K K56 1 0.93858371 0.29856145 0.97833203 1.0
Se Se57 1 0.28053531 0.99969685 0.00188787 1.0
Se Se58 1 0.71153424 0.00156397 0.00160190 1.0
Se Se59 1 0.36278736 0.48531991 0.13331542 1.0
Se Se60 1 0.70349622 0.48163791 0.03332647 1.0
Se Se61 1 0.26608345 0.99631895 0.16726840 1.0
Se Se62 1 0.14812690 0.19148094 0.41666024 1.0
Se Se63 1 0.32886057 0.48637465 0.30260366 1.0
Se Se64 1 0.69408187 0.48695646 0.19835383 1.0
Se Se65 1 0.30228424 0.99888382 0.49953523 1.0
Se Se66 1 0.30121133 0.99654732 0.33058905 1.0
Se Se67 1 0.81398180 0.85898247 0.08295093 1.0
Se Se68 1 0.14903198 0.19049854 0.58447346 1.0
Se Se69 1 0.72706037 0.00014162 0.16759991 1.0
Se Se70 1 0.33218715 0.50589697 0.46752447 1.0
Se Se71 1 0.65688836 0.49883453 0.36471007 1.0
Se Se72 1 0.82746218 0.86920160 0.24896482 1.0
Se Se73 1 0.14852018 0.19069939 0.75137025 1.0
Se Se74 1 0.70020832 0.00125942 0.49948801 1.0
Se Se75 1 0.70014054 0.99745257 0.33074034 1.0
Se Se76 1 0.33208552 0.50555112 0.63480069 1.0
Se Se77 1 0.66857088 0.49429493 0.53163495 1.0
Se Se78 1 0.30141723 0.99846858 0.66672515 1.0
Se Se79 1 0.84693879 0.81136446 0.41445834 1.0
Se Se80 1 0.15201261 0.19172914 0.91848872 1.0
Se Se81 1 0.33124099 0.50573773 0.80167933 1.0
Se Se82 1 0.66775637 0.49447291 0.69864221 1.0
Se Se83 1 0.30013762 0.99877572 0.83380074 1.0
Se Se84 1 0.85057960 0.80933953 0.58210732 1.0
Se Se85 1 0.69909906 0.00148673 0.66669354 1.0
Se Se86 1 0.33915954 0.51066304 0.96829534 1.0
Se Se87 1 0.66673338 0.49516494 0.86557622 1.0
Se Se88 1 0.84991235 0.80928512 0.74902840 1.0
Se Se89 1 0.69824198 0.00116542 0.83373673 1.0
Se Se90 1 0.84943078 0.80991919 0.91653791 1.0