Ta21Te13
传统材料 TRAMP-ID: mp-680343 · 空间群: P6mm (#183)
基础信息
化学式
Ta21Te13
MP-ID
mp-680343
元素数
2
位点数
136
密度
10.2152
g/cm³
体积
3,549.39
ų
晶胞参数 a
19.5712
Å
晶胞参数 b
19.5711
Å
晶胞参数 c
10.7002
Å
α 角
89.98
°
β 角
89.99
°
γ 角
120.00
°
空间群
P6mm
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.40782
eV/atom
能量/原子
-8.93924
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.7779
eV/atom
体积/原子
26.10
ų
c/a 比
0.5467
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
0.0001
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
Ta · 0.618
元素家族
N/A
溶质分数
0.382
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.596
家族
Binary Alloy
基质元素
Ta · 0.618
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-680343
参考引用
The crystal structure and related material properties of Ta21Te13 were obtained from the Materials Project database (MP-ID: mp-680343, 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_Ta21Te13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.57124417
_cell_length_b 19.57112545
_cell_length_c 10.70023405
_cell_angle_alpha 89.97603711
_cell_angle_beta 89.99454508
_cell_angle_gamma 120.00106285
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta21Te13
_chemical_formula_sum 'Ta84 Te52'
_cell_volume 3549.38760737
_cell_formula_units_Z 4
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
Ta Ta0 1 0.28723391 0.42824264 0.67738944 1.0
Ta Ta1 1 0.71454958 0.28532227 0.71809647 1.0
Ta Ta2 1 0.50000813 0.00004942 0.39682475 1.0
Ta Ta3 1 0.71267506 0.57166204 0.67726203 1.0
Ta Ta4 1 0.42523071 0.57449943 0.55256506 1.0
Ta Ta5 1 0.73159414 0.73164800 0.59945466 1.0
Ta Ta6 1 0.85218104 0.85220924 0.80198251 1.0
Ta Ta7 1 0.66662527 0.33329594 0.49150160 1.0
Ta Ta8 1 0.14563490 0.85446435 0.75951467 1.0
Ta Ta9 1 0.29112801 0.14560559 0.75949828 1.0
Ta Ta10 1 0.28730176 0.85898109 0.67732344 1.0
Ta Ta11 1 0.33027041 0.91716180 0.42142400 1.0
Ta Ta12 1 0.85441975 0.70882736 0.75950425 1.0
Ta Ta13 1 0.58687985 0.91716142 0.42144155 1.0
Ta Ta14 1 0.42823341 0.14098974 0.67733795 1.0
Ta Ta15 1 0.50053909 0.25029644 0.46691214 1.0
Ta Ta16 1 0.25035120 0.74969372 0.46690550 1.0
Ta Ta17 1 0.16354114 0.83656423 0.49373911 1.0
Ta Ta18 1 0.33018434 0.41312223 0.42147525 1.0
Ta Ta19 1 0.58681376 0.66976613 0.42147400 1.0
Ta Ta20 1 0.14101200 0.42824384 0.67736270 1.0
Ta Ta21 1 0.85071890 0.42525538 0.55259013 1.0
Ta Ta22 1 0.32689141 0.16349160 0.49368163 1.0
Ta Ta23 1 0.00010842 0.49997574 0.39682323 1.0
Ta Ta24 1 0.57462388 0.14930667 0.55262435 1.0
Ta Ta25 1 0.42793361 0.00002536 0.63741244 1.0
Ta Ta26 1 0.08297053 0.41313783 0.42142032 1.0
Ta Ta27 1 0.83660334 0.16350114 0.49366629 1.0
Ta Ta28 1 0.49934031 0.74967960 0.46698190 1.0
Ta Ta29 1 0.14784967 0.00006317 0.80194173 1.0
Ta Ta30 1 0.73166300 0.00007977 0.59952813 1.0
Ta Ta31 1 0.28536745 0.57072360 0.71806768 1.0
Ta Ta32 1 0.28537114 0.71451746 0.71806620 1.0
Ta Ta33 1 0.00005611 0.85222557 0.80199302 1.0
Ta Ta34 1 0.85448577 0.14560704 0.75950842 1.0
Ta Ta35 1 0.08309354 0.16617593 0.56854309 1.0
Ta Ta36 1 0.91699283 0.08311936 0.56860959 1.0
Ta Ta37 1 0.08298911 0.66979601 0.42139463 1.0
Ta Ta38 1 0.71273364 0.14099316 0.67735776 1.0
Ta Ta39 1 0.41312907 0.08293846 0.42145613 1.0
Ta Ta40 1 0.14559107 0.29114290 0.75951082 1.0
Ta Ta41 1 0.74967679 0.49936298 0.46701655 1.0
Ta Ta42 1 0.00009639 0.00014407 0.67733593 1.0
Ta Ta43 1 0.70880596 0.85443317 0.75950639 1.0
Ta Ta44 1 0.57206127 0.00002515 0.63740009 1.0
Ta Ta45 1 0.00008169 0.26837244 0.59962875 1.0
Ta Ta46 1 0.41306114 0.33023937 0.42151300 1.0
Ta Ta47 1 0.57196652 0.57200901 0.63736069 1.0
Ta Ta48 1 0.08311307 0.91699198 0.56871977 1.0
Ta Ta49 1 0.14926831 0.57452341 0.55257989 1.0
Ta Ta50 1 0.00006335 0.42790626 0.63744176 1.0
Ta Ta51 1 0.42820559 0.28724272 0.67737868 1.0
Ta Ta52 1 0.26824969 0.26830896 0.59966847 1.0
Ta Ta53 1 0.42535512 0.85075820 0.55256267 1.0
Ta Ta54 1 0.16347766 0.32691902 0.49366644 1.0
Ta Ta55 1 0.85222656 0.00006889 0.80195014 1.0
Ta Ta56 1 0.25029780 0.50057191 0.46685166 1.0
Ta Ta57 1 0.91719626 0.58689266 0.42145410 1.0
Ta Ta58 1 0.26838974 0.00005236 0.59955001 1.0
Ta Ta59 1 0.57451162 0.42522756 0.55258846 1.0
Ta Ta60 1 0.49986639 0.49993931 0.39684100 1.0
Ta Ta61 1 0.00006445 0.57204201 0.63736042 1.0
Ta Ta62 1 0.83387741 0.91698626 0.56875239 1.0
Ta Ta63 1 0.66980615 0.08294697 0.42144157 1.0
Ta Ta64 1 0.85904217 0.28726443 0.67737721 1.0
Ta Ta65 1 0.91696758 0.83390355 0.56879186 1.0
Ta Ta66 1 0.57165149 0.85896599 0.67726286 1.0
Ta Ta67 1 0.83652273 0.67303546 0.49380866 1.0
Ta Ta68 1 0.00010504 0.73163414 0.59944268 1.0
Ta Ta69 1 0.91719818 0.33026048 0.42145807 1.0
Ta Ta70 1 0.00005215 0.14784629 0.80190834 1.0
Ta Ta71 1 0.14781984 0.14785065 0.80188921 1.0
Ta Ta72 1 0.42911332 0.71449495 0.71804130 1.0
Ta Ta73 1 0.57073132 0.28533773 0.71808405 1.0
Ta Ta74 1 0.33331072 0.66662072 0.49157733 1.0
Ta Ta75 1 0.16615511 0.08311967 0.56857994 1.0
Ta Ta76 1 0.85899475 0.57166961 0.67724163 1.0
Ta Ta77 1 0.57162460 0.71268348 0.67726111 1.0
Ta Ta78 1 0.66971414 0.58687646 0.42149909 1.0
Ta Ta79 1 0.42785033 0.42789261 0.63745332 1.0
Ta Ta80 1 0.74972891 0.25030596 0.46688850 1.0
Ta Ta81 1 0.67300877 0.83653606 0.49381220 1.0
Ta Ta82 1 0.71451779 0.42910277 0.71806746 1.0
Ta Ta83 1 0.14105093 0.71269649 0.67729415 1.0
Te Te84 1 0.99996113 0.32820352 0.84050560 1.0
Te Te85 1 0.20539336 0.60277114 0.30719715 1.0
Te Te86 1 0.22035141 0.44069849 0.90861743 1.0
Te Te87 1 0.67180926 0.99991378 0.84046786 1.0
Te Te88 1 0.80158738 0.60310072 0.25484305 1.0
Te Te89 1 0.39697495 0.19849986 0.25478835 1.0
Te Te90 1 0.11133900 0.88858565 0.00074259 1.0
Te Te91 1 0.99994993 0.67188611 0.84045973 1.0
Te Te92 1 0.55767608 0.44244022 0.80981714 1.0
Te Te93 1 0.19849083 0.39700462 0.25477288 1.0
Te Te94 1 0.32812853 0.99991393 0.84047608 1.0
Te Te95 1 0.80142169 0.80141739 0.36962304 1.0
Te Te96 1 0.99997032 0.80139954 0.36963102 1.0
Te Te97 1 0.44070613 0.22033434 0.90859986 1.0
Te Te98 1 0.99999190 0.19863190 0.36961818 1.0
Te Te99 1 0.79471051 0.39742474 0.30718787 1.0
Te Te100 1 0.22032324 0.77959111 0.90861258 1.0
Te Te101 1 0.39732836 0.79464100 0.30720839 1.0
Te Te102 1 0.00005270 0.40078975 0.19669849 1.0
Te Te103 1 0.40072900 0.40077328 0.19682747 1.0
Te Te104 1 0.40073642 0.00001582 0.19674268 1.0
Te Te105 1 0.80157496 0.19852253 0.25478019 1.0
Te Te106 1 0.32827930 0.32826536 0.84045036 1.0
Te Te107 1 0.67190286 0.67188667 0.84038965 1.0
Te Te108 1 0.66664509 0.33331515 0.93908024 1.0
Te Te109 1 0.60305412 0.80158479 0.25484544 1.0
Te Te110 1 0.33331903 0.66663559 0.93900124 1.0
Te Te111 1 0.88859618 0.77721279 0.00073701 1.0
Te Te112 1 0.59930762 0.59935112 0.19687704 1.0
Te Te113 1 0.19851478 0.80157086 0.25479955 1.0
Te Te114 1 0.55925243 0.77957592 0.90857700 1.0
Te Te115 1 0.44242798 0.55769115 0.80982965 1.0
Te Te116 1 0.39737419 0.60276511 0.30719349 1.0
Te Te117 1 0.99993043 0.99989727 0.42228934 1.0
Te Te118 1 0.80137362 0.99994740 0.36963380 1.0
Te Te119 1 0.60267118 0.20531781 0.30718076 1.0
Te Te120 1 0.99995533 0.99991681 0.93392555 1.0
Te Te121 1 0.77959618 0.55924851 0.90856380 1.0
Te Te122 1 0.77960232 0.22030948 0.90861455 1.0
Te Te123 1 0.00008219 0.59935534 0.19675091 1.0
Te Te124 1 0.60272262 0.39745201 0.30716647 1.0
Te Te125 1 0.88470197 0.44239443 0.80983995 1.0
Te Te126 1 0.59931382 0.00004144 0.19674833 1.0
Te Te127 1 0.22266581 0.11130495 0.00073861 1.0
Te Te128 1 0.77723518 0.88858760 0.00070616 1.0
Te Te129 1 0.55764269 0.11528134 0.80987257 1.0
Te Te130 1 0.11532807 0.55768614 0.80988885 1.0
Te Te131 1 0.19859031 0.99996827 0.36962396 1.0
Te Te132 1 0.88860682 0.11131381 0.00076801 1.0
Te Te133 1 0.44234256 0.88465456 0.80986665 1.0
Te Te134 1 0.11131907 0.22265209 0.00074097 1.0
Te Te135 1 0.19864014 0.19863188 0.36960784 1.0