K3Hf2Se11
传统材料 TRAMP-ID: mp-1006593 · 空间群: P1 (#1)
基础信息
化学式
K3Hf2Se11
MP-ID
mp-1006593
元素数
3
位点数
128
密度
3.8404
g/cm³
体积
4,645.02
ų
晶胞参数 a
11.2953
Å
晶胞参数 b
12.9648
Å
晶胞参数 c
36.6627
Å
α 角
112.13
°
β 角
100.21
°
γ 角
102.75
°
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
-1.04259
eV/atom
能量/原子
-4.90281
eV/atom
凸包距离
0.1595
eV/atom
未修正能量
-4.5783
eV/atom
体积/原子
36.29
ų
c/a 比
3.2459
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
0.0051
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
Se · 0.688
元素家族
N/A
溶质分数
0.313
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.491
家族
Se-rich Multi-Component
基质元素
Se · 0.688
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-1006593
参考引用
The crystal structure and related material properties of K3Hf2Se11 were obtained from the Materials Project database (MP-ID: mp-1006593, 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_K3Hf2Se11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29526028
_cell_length_b 12.96481645
_cell_length_c 36.66269574
_cell_angle_alpha 112.13254077
_cell_angle_beta 100.20834875
_cell_angle_gamma 102.74533310
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Hf2Se11
_chemical_formula_sum 'K24 Hf16 Se88'
_cell_volume 4645.01758095
_cell_formula_units_Z 8
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 0.21451750 0.06767326 -0.00351584 1.0
K K1 1 0.23843056 0.06286160 0.29518338 1.0
K K2 1 0.38462612 0.11443807 0.61548391 1.0
K K3 1 0.12119146 0.45782093 0.05668076 1.0
K K4 1 0.12715592 0.46227065 0.43074008 1.0
K K5 1 0.92389728 0.42206917 0.68001137 1.0
K K6 1 0.54966149 0.21588349 0.26976314 1.0
K K7 1 0.33789431 0.05172954 0.86845573 1.0
K K8 1 0.26346993 0.20167989 0.52244158 1.0
K K9 1 0.39519621 0.63886413 0.63174577 1.0
K K10 1 0.38969856 0.56652825 0.28623764 1.0
K K11 1 0.40160310 0.61689168 0.93110691 1.0
K K12 1 0.64174348 0.45123365 0.06241890 1.0
K K13 1 0.44401755 0.51634626 0.72695378 1.0
K K14 1 0.60227811 0.49092243 0.40328688 1.0
K K15 1 0.72803894 0.82351540 0.09017230 1.0
K K16 1 0.77700728 0.87451612 0.82606690 1.0
K K17 1 0.64949065 0.87369078 0.46023907 1.0
K K18 1 0.67338677 0.47730064 0.52509303 1.0
K K19 1 0.84003423 0.26075067 0.14446949 1.0
K K20 1 0.66538480 0.34364323 0.79247529 1.0
K K21 1 0.82523550 0.05301254 0.74707144 1.0
K K22 1 0.77797148 0.03953066 0.38008388 1.0
K K23 1 0.47046240 0.04239051 0.12854387 1.0
Hf Hf24 1 0.24448451 0.80530274 0.16148412 1.0
Hf Hf25 1 0.20588937 0.70361755 0.80196977 1.0
Hf Hf26 1 0.31141432 0.82457573 0.50973342 1.0
Hf Hf27 1 0.16967931 0.81493410 0.04652214 1.0
Hf Hf28 1 0.27587476 0.85537609 0.42374900 1.0
Hf Hf29 1 0.11092065 0.81105717 0.72452483 1.0
Hf Hf30 1 0.16897326 0.08778358 0.69403278 1.0
Hf Hf31 1 0.46902647 0.13141496 0.40971229 1.0
Hf Hf32 1 0.68023608 0.90940865 0.24880097 1.0
Hf Hf33 1 0.66019781 0.04621607 0.00444092 1.0
Hf Hf34 1 0.89565270 0.16811438 0.25734767 1.0
Hf Hf35 1 0.75850084 0.97852230 0.58767849 1.0
Hf Hf36 1 0.75953760 0.20979298 0.94726978 1.0
Hf Hf37 1 0.89612727 0.22723262 0.51236924 1.0
Hf Hf38 1 0.07056286 0.30153835 0.93065801 1.0
Hf Hf39 1 0.70267969 0.48221598 0.24091720 1.0
Se Se40 1 0.04603028 0.04385472 0.43473761 1.0
Se Se41 1 0.78114442 0.01456063 0.05894006 1.0
Se Se42 1 0.09896746 0.03050008 0.74639597 1.0
Se Se43 1 0.95617057 0.88533218 0.19002852 1.0
Se Se44 1 0.88644346 0.72673473 0.49684952 1.0
Se Se45 1 0.06090785 0.91440620 0.89200490 1.0
Se Se46 1 0.16736449 0.81603797 0.55736108 1.0
Se Se47 1 0.26496785 0.73467249 0.22073924 1.0
Se Se48 1 0.20624954 0.80075040 0.87948626 1.0
Se Se49 1 0.97688261 0.51818657 0.78917595 1.0
Se Se50 1 0.99379870 0.50365818 0.13583553 1.0
Se Se51 1 0.86325544 0.52198610 0.47140375 1.0
Se Se52 1 0.44570375 0.76314923 0.19303358 1.0
Se Se53 1 0.32996952 0.61501054 0.83790025 1.0
Se Se54 1 0.50508539 0.84332424 0.56499950 1.0
Se Se55 1 0.13519363 0.34795930 0.20087044 1.0
Se Se56 1 0.03506663 0.39993521 0.58514162 1.0
Se Se57 1 0.11713810 0.38944311 0.87785872 1.0
Se Se58 1 0.19433000 0.02423619 0.07843432 1.0
Se Se59 1 0.36319218 0.68360208 0.39627380 1.0
Se Se60 1 0.44547778 0.91946656 0.77266453 1.0
Se Se61 1 0.14207368 0.29217701 0.27760088 1.0
Se Se62 1 0.14383783 0.27656280 0.60431191 1.0
Se Se63 1 0.29777583 0.36862722 0.98177602 1.0
Se Se64 1 0.77136471 0.26407640 0.02578871 1.0
Se Se65 1 0.59896093 0.08865722 0.68808861 1.0
Se Se66 1 0.52346780 0.19842755 0.35987461 1.0
Se Se67 1 0.48371033 0.44727987 0.13952396 1.0
Se Se68 1 0.34017176 0.24592444 0.44739831 1.0
Se Se69 1 0.28838197 0.30745620 0.75471332 1.0
Se Se70 1 0.31084774 0.02192422 0.19677035 1.0
Se Se71 1 0.79748934 0.10845539 0.55237124 1.0
Se Se72 1 0.62592156 0.22061465 0.87911984 1.0
Se Se73 1 0.93679629 0.41535592 0.96677822 1.0
Se Se74 1 0.16208306 0.29264061 0.69219383 1.0
Se Se75 1 0.05960307 0.26893931 0.33100820 1.0
Se Se76 1 0.29332153 0.92738309 0.36859511 1.0
Se Se77 1 0.20700549 0.87838896 0.66760561 1.0
Se Se78 1 0.39120238 0.81711636 0.02883551 1.0
Se Se79 1 0.36576463 0.34090238 0.07111866 1.0
Se Se80 1 0.40883139 0.68178694 0.46326911 1.0
Se Se81 1 0.43047378 0.19514912 0.71490016 1.0
Se Se82 1 0.64678463 0.39622258 0.95875121 1.0
Se Se83 1 0.81344573 0.33296215 0.24419478 1.0
Se Se84 1 0.89617255 0.68625386 0.66620640 1.0
Se Se85 1 0.62954153 0.98966931 0.92881958 1.0
Se Se86 1 0.68971178 0.14596119 0.64079800 1.0
Se Se87 1 0.75516122 0.11788192 0.30554779 1.0
Se Se88 1 0.62438664 0.77362790 0.72097276 1.0
Se Se89 1 0.67568221 0.50785488 0.31268562 1.0
Se Se90 1 0.96387599 0.72302860 0.98537109 1.0
Se Se91 1 0.20538173 0.64694000 0.72233712 1.0
Se Se92 1 0.44744026 0.82413821 0.81808634 1.0
Se Se93 1 0.29714813 0.73957396 0.09343244 1.0
Se Se94 1 0.41753768 0.00163807 0.49551738 1.0
Se Se95 1 0.70636835 0.71332615 0.25988158 1.0
Se Se96 1 0.41427574 0.44941827 0.45998236 1.0
Se Se97 1 0.93430445 0.81906391 0.92462229 1.0
Se Se98 1 0.33366924 0.86034332 0.61816409 1.0
Se Se99 1 0.57689333 0.82383827 0.29548736 1.0
Se Se100 1 0.42152893 0.91706353 0.98490323 1.0
Se Se101 1 0.70844644 0.62395141 0.68673530 1.0
Se Se102 1 0.65654463 0.67813130 0.36289974 1.0
Se Se103 1 0.94491738 0.68483075 0.04463990 1.0
Se Se104 1 0.94292075 0.05819507 0.17845014 1.0
Se Se105 1 0.94789459 0.02496111 0.48660064 1.0
Se Se106 1 0.07297176 0.84456832 0.79299657 1.0
Se Se107 1 0.99220147 0.67400814 0.12322820 1.0
Se Se108 1 0.80785138 0.56654204 0.75924033 1.0
Se Se109 1 0.10519827 0.75592980 0.44614690 1.0
Se Se110 1 0.49655855 0.34204463 0.18465698 1.0
Se Se111 1 0.63661839 0.08548458 0.81174130 1.0
Se Se112 1 0.67355443 0.17198660 0.46391438 1.0
Se Se113 1 0.02578650 0.57834156 0.20713482 1.0
Se Se114 1 0.98729945 0.45909304 0.52194120 1.0
Se Se115 1 0.94437121 0.51487533 0.85797367 1.0
Se Se116 1 0.67902070 -0.00249485 0.19556648 1.0
Se Se117 1 0.36470874 0.37074634 0.62036344 1.0
Se Se118 1 0.42033575 0.34226656 0.93096586 1.0
Se Se119 1 0.79872636 0.57645673 0.19733994 1.0
Se Se120 1 0.80799027 0.62802699 0.87124465 1.0
Se Se121 1 0.71173353 0.75609349 0.52814806 1.0
Se Se122 1 0.15456563 0.16384595 0.17354529 1.0
Se Se123 1 0.03836500 0.25061873 0.46535235 1.0
Se Se124 1 0.08147000 0.18207729 0.85615419 1.0
Se Se125 1 0.93497701 0.11311720 0.92948751 1.0
Se Se126 1 0.96337497 -0.00759028 0.63095498 1.0
Se Se127 1 0.93451080 0.96336696 0.25821859 1.0