Li4Sm3SbTeO12
Alexandria ALEXAlex-ID: agm010536766 · 空间群: P1 (#1)
基础信息
化学式
Li4Sm3SbTeO12
Alex-ID
agm010536766
元素数
5
位点数
84
空间群
P1 (#1)
晶系
triclinic
体积
1,021.56
ų
晶胞参数 a
10.9509
Å
晶胞参数 b
10.9668
Å
晶胞参数 c
10.9977
Å
α 角
109.04
°
β 角
109.70
°
γ 角
109.29
°
组成
元素组成（原子分数）
组成信息
化学式
Li4Sm3SbTeO12
Li
16.00 · 19.0%
Sm
12.00 · 14.3%
Sb
4.00 · 4.8%
Te
4.00 · 4.8%
O
48.00 · 57.1%
能量与稳定性
凸包上方能量
0.0122
eV/atom
形成能
-2.7504
eV/atom
校正后总能量
-585.3850
eV
原始总能量
-551.6751
eV
电子结构
间接带隙
3.0001
eV
直接带隙
3.0122
eV
费米能级态密度
0.0000
总磁矩
-0.0004
μB
其他信息
原型 ID
ABC3D4E12_8_spg1
分解产物
Li3Sm3(TeO6)2 Li6TeO6 Sm3SbO7 Li3SbO4
计算时间
2024-08-25 00:07:10.973785
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010536766).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm010536766
data_agm010536766
_cell_length_a 10.95093
_cell_length_b 10.96679
_cell_length_c 10.99771
_cell_angle_alpha 109.04108
_cell_angle_beta 109.69544
_cell_angle_gamma 109.28847
_cell_volume 1021.56392
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 Li 0.86646 0.11810 0.24454 1.00000
Li2 Li 0.86828 0.75150 0.12564 1.00000
Li3 Li 0.74984 0.13023 0.87541 1.00000
Li4 Li 0.71871 0.61005 0.35669 1.00000
Li5 Li 0.63289 0.24402 0.35312 1.00000
Li6 Li 0.60350 0.30503 0.54915 1.00000
Li7 Li 0.63163 0.39042 0.77645 1.00000
Li8 Li 0.38894 0.64850 0.27899 1.00000
Li9 Li 0.24735 0.87302 0.12512 1.00000
Li10 Li 0.37773 0.74622 0.61694 1.00000
Li11 Li 0.25105 0.37942 0.62382 1.00000
Li12 Li 0.10631 0.23419 0.86176 1.00000
Li13 Li 0.25411 0.45058 0.06189 1.00000
Li14 Li 0.23062 0.83122 0.71879 1.00000
Li15 Li 0.94463 0.74814 0.55766 1.00000
Li16 Li 0.12550 0.00151 0.79415 1.00000
Sm1 Sm 0.73888 0.37180 0.11927 1.00000
Sm2 Sm 0.87305 0.24430 0.62341 1.00000
Sm3 Sm 0.87468 0.63233 0.75879 1.00000
Sm4 Sm 0.37810 0.25010 0.12678 1.00000
Sm5 Sm 0.74008 0.87499 0.62620 1.00000
Sm6 Sm 0.61270 0.87244 0.23985 1.00000
Sm7 Sm 0.38467 0.13355 0.74960 1.00000
Sm8 Sm 0.61677 0.75185 0.87634 1.00000
Sm9 Sm 0.24693 0.12487 0.37153 1.00000
Sm10 Sm 0.12443 0.37455 0.25782 1.00000
Sm11 Sm 0.25380 0.63073 0.87785 1.00000
Sm12 Sm 0.13141 0.75336 0.36651 1.00000
Sb1 Sb 0.49541 0.50269 0.00108 1.00000
Sb2 Sb 0.49971 0.50067 0.49528 1.00000
Sb3 Sb 0.50199 0.00532 0.50441 1.00000
Sb4 Sb 0.49767 0.00188 0.99528 1.00000
Te1 Te 0.99302 0.00026 0.00060 1.00000
Te2 Te 0.99399 0.49689 0.99745 1.00000
Te3 Te 0.99034 0.49444 0.49545 1.00000
Te4 Te 0.99788 0.99709 0.49626 1.00000
O1 O 0.90476 0.33226 0.02808 1.00000
O2 O 0.97845 0.08678 0.66994 1.00000
O3 O 0.87365 0.06929 0.40473 1.00000
O4 O 0.91830 0.32669 0.30678 1.00000
O5 O 0.92338 0.59642 0.11576 1.00000
O6 O 0.89562 0.57489 0.38148 1.00000
O7 O 0.82334 0.40271 0.52517 1.00000
O8 O 0.57697 0.20104 0.16298 1.00000
O9 O 0.70465 0.08437 0.67591 1.00000
O10 O 0.62313 0.11471 0.43363 1.00000
O11 O 0.82561 0.41924 0.80209 1.00000
O12 O 0.96831 0.88359 0.80416 1.00000
O13 O 0.66727 0.70386 0.08370 1.00000
O14 O 0.81788 0.82312 0.43585 1.00000
O15 O 0.58396 0.46589 0.16762 1.00000
O16 O 0.70476 0.62697 0.52845 1.00000
O17 O 0.66640 0.96642 0.08374 1.00000
O18 O 0.87491 0.80411 0.97320 1.00000
O19 O 0.59071 0.12309 0.91561 1.00000
O20 O 0.47600 0.29894 0.37668 1.00000
O21 O 0.47717 0.18323 0.59541 1.00000
O22 O 0.62259 0.50890 0.68508 1.00000
O23 O 0.80111 0.97892 0.88412 1.00000
O24 O 0.41028 0.62161 0.09525 1.00000
O25 O 0.57257 0.37849 0.91004 1.00000
O26 O 0.18593 0.02003 0.11481 1.00000
O27 O 0.37314 0.47235 0.29196 1.00000
O28 O 0.53775 0.83932 0.41235 1.00000
O29 O 0.52937 0.69886 0.62333 1.00000
O30 O 0.40482 0.88084 0.07706 1.00000
O31 O 0.11313 0.19105 0.01860 1.00000
O32 O 0.31942 0.02629 0.89551 1.00000
O33 O 0.29723 0.37665 0.46628 1.00000
O34 O 0.40477 0.53324 0.82859 1.00000
O35 O 0.18985 0.16708 0.57290 1.00000
O36 O 0.31352 0.31209 0.93122 1.00000
O37 O 0.01998 0.11859 0.19447 1.00000
O38 O 0.17165 0.56994 0.18802 1.00000
O39 O 0.29930 0.92284 0.32949 1.00000
O40 O 0.37562 0.90925 0.58093 1.00000
O41 O 0.40087 0.79949 0.81505 1.00000
O42 O 0.16281 0.59627 0.47373 1.00000
O43 O 0.09140 0.42851 0.62092 1.00000
O44 O 0.07642 0.40203 0.88720 1.00000
O45 O 0.05936 0.67283 0.67923 1.00000
O46 O 0.11682 0.92055 0.59890 1.00000
O47 O 0.02365 0.90418 0.32953 1.00000
O48 O 0.08885 0.66509 0.97087 1.00000
