LiTb6B3O14
Alexandria ALEXAlex-ID: agm006223385 · 空间群: P2_1/c (#14)
基础信息
化学式
LiTb6B3O14
Alex-ID
agm006223385
元素数
4
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,183.50
ų
晶胞参数 a
15.6546
Å
晶胞参数 b
8.4618
Å
晶胞参数 c
12.0856
Å
α 角
47.67
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LiTb6B3O14
Li
4.00 · 4.2%
Tb
24.00 · 25.0%
B
12.00 · 12.5%
O
56.00 · 58.3%
能量与稳定性
凸包上方能量
0.0092
eV/atom
形成能
-3.5963
eV/atom
校正后总能量
-821.8679
eV
原始总能量
-782.5396
eV
电子结构
间接带隙
4.7421
eV
直接带隙
4.7683
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C6D14_0_spg14
分解产物
Li6Tb(BO3)3 TbBO3 Tb2O3
计算时间
2024-11-02 19:15:16
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: agm006223385).
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 agm006223385
data_agm006223385
_cell_length_a 15.65456
_cell_length_b 8.46175
_cell_length_c 12.08560
_cell_angle_alpha 47.66849
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1183.49598
_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 0.61290 0.89801 0.43349 1.00000
Li2 Li 0.38710 0.10199 0.56651 1.00000
Li3 Li 0.11290 0.10199 0.06651 1.00000
Li4 Li 0.88710 0.89801 0.93349 1.00000
Tb1 Tb 0.82235 0.55266 0.30727 1.00000
Tb2 Tb 0.17765 0.44734 0.69273 1.00000
Tb3 Tb 0.32235 0.44734 0.19273 1.00000
Tb4 Tb 0.67765 0.55266 0.80727 1.00000
Tb5 Tb 0.32702 0.97995 0.05487 1.00000
Tb6 Tb 0.67298 0.02005 0.94513 1.00000
Tb7 Tb 0.82702 0.02005 0.44513 1.00000
Tb8 Tb 0.17298 0.97995 0.55487 1.00000
Tb9 Tb 0.35780 0.84425 0.42617 1.00000
Tb10 Tb 0.64220 0.15575 0.57383 1.00000
Tb11 Tb 0.85780 0.15575 0.07383 1.00000
Tb12 Tb 0.14220 0.84425 0.92617 1.00000
Tb13 Tb 0.51371 0.66705 0.28256 1.00000
Tb14 Tb 0.48629 0.33295 0.71744 1.00000
Tb15 Tb 0.01371 0.33295 0.21744 1.00000
Tb16 Tb 0.98629 0.66705 0.78256 1.00000
Tb17 Tb 0.50369 0.23916 0.06172 1.00000
Tb18 Tb 0.49631 0.76084 0.93828 1.00000
Tb19 Tb 0.00369 0.76084 0.43828 1.00000
Tb20 Tb 0.99631 0.23916 0.56172 1.00000
Tb21 Tb 0.66607 0.41634 0.16533 1.00000
Tb22 Tb 0.33393 0.58366 0.83467 1.00000
Tb23 Tb 0.16607 0.58366 0.33467 1.00000
Tb24 Tb 0.83393 0.41634 0.66533 1.00000
B1 B 0.82792 0.53790 0.02994 1.00000
B2 B 0.17208 0.46210 0.97006 1.00000
B3 B 0.32792 0.46210 0.47006 1.00000
B4 B 0.67208 0.53790 0.52994 1.00000
B5 B 0.99895 0.79052 0.14482 1.00000
B6 B 0.00105 0.20948 0.85518 1.00000
B7 B 0.49895 0.20948 0.35518 1.00000
B8 B 0.50105 0.79052 0.64482 1.00000
B9 B 0.69311 0.95711 0.22504 1.00000
B10 B 0.30689 0.04289 0.77496 1.00000
B11 B 0.19311 0.04289 0.27496 1.00000
B12 B 0.80689 0.95711 0.72504 1.00000
O1 O 0.75193 0.88709 0.17860 1.00000
O2 O 0.24807 0.11291 0.82140 1.00000
O3 O 0.25193 0.11291 0.32140 1.00000
O4 O 0.74807 0.88709 0.67860 1.00000
O5 O 0.46788 0.69505 0.59451 1.00000
O6 O 0.53212 0.30495 0.40549 1.00000
O7 O 0.96788 0.30495 0.90549 1.00000
O8 O 0.03212 0.69505 0.09451 1.00000
O9 O 0.42057 0.93550 0.21975 1.00000
O10 O 0.57943 0.06450 0.78025 1.00000
O11 O 0.92057 0.06450 0.28025 1.00000
O12 O 0.07943 0.93550 0.71975 1.00000
O13 O 0.91475 0.85667 0.11674 1.00000
O14 O 0.08525 0.14333 0.88326 1.00000
O15 O 0.41475 0.14333 0.38326 1.00000
O16 O 0.58525 0.85667 0.61674 1.00000
O17 O 0.91193 0.51164 0.01101 1.00000
O18 O 0.08807 0.48836 0.98899 1.00000
O19 O 0.41193 0.48836 0.48899 1.00000
O20 O 0.58807 0.51164 0.51101 1.00000
O21 O 0.79966 0.63430 0.08027 1.00000
O22 O 0.20034 0.36570 0.91973 1.00000
O23 O 0.29966 0.36570 0.41973 1.00000
O24 O 0.70034 0.63430 0.58027 1.00000
O25 O 0.44872 0.81694 0.72292 1.00000
O26 O 0.55128 0.18306 0.27708 1.00000
O27 O 0.94872 0.18306 0.77708 1.00000
O28 O 0.05128 0.81694 0.22292 1.00000
O29 O 0.59894 0.70403 0.10515 1.00000
O30 O 0.40106 0.29597 0.89485 1.00000
O31 O 0.09894 0.29597 0.39485 1.00000
O32 O 0.90106 0.70403 0.60515 1.00000
O33 O 0.91069 0.52806 0.46382 1.00000
O34 O 0.08931 0.47194 0.53618 1.00000
O35 O 0.41069 0.47194 0.03618 1.00000
O36 O 0.58931 0.52806 0.96382 1.00000
O37 O 0.41528 0.71299 0.12336 1.00000
O38 O 0.58472 0.28701 0.87664 1.00000
O39 O 0.91528 0.28701 0.37664 1.00000
O40 O 0.08472 0.71299 0.62336 1.00000
O41 O 0.23178 0.72100 0.12195 1.00000
O42 O 0.76822 0.27900 0.87805 1.00000
O43 O 0.73178 0.27900 0.37805 1.00000
O44 O 0.26822 0.72100 0.62195 1.00000
O45 O 0.22268 0.95463 0.21848 1.00000
O46 O 0.77732 0.04537 0.78152 1.00000
O47 O 0.72268 0.04537 0.28152 1.00000
O48 O 0.27732 0.95463 0.71848 1.00000
O49 O 0.60706 0.94708 0.20287 1.00000
O50 O 0.39294 0.05292 0.79713 1.00000
O51 O 0.10706 0.05292 0.29713 1.00000
O52 O 0.89294 0.94708 0.70287 1.00000
O53 O 0.76616 0.44503 0.00633 1.00000
O54 O 0.23384 0.55497 0.99367 1.00000
O55 O 0.26616 0.55497 0.49367 1.00000
O56 O 0.73384 0.44503 0.50633 1.00000
