Sr4HoSi3SbS13
Alexandria ALEXAlex-ID: agm010540657 · 空间群: P2_1/c (#14)
基础信息
化学式
Sr4HoSi3SbS13
Alex-ID
agm010540657
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,126.33
ų
晶胞参数 a
12.2520
Å
晶胞参数 b
11.6995
Å
晶胞参数 c
15.3044
Å
α 角
90.00
°
β 角
104.24
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Sr4HoSi3SbS13
Sr
16.00 · 18.2%
Ho
4.00 · 4.5%
Si
12.00 · 13.6%
Sb
4.00 · 4.5%
S
52.00 · 59.1%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.7555
eV/atom
校正后总能量
-496.0215
eV
原始总能量
-461.5216
eV
电子结构
间接带隙
2.0237
eV
直接带隙
2.0433
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3D4E13_1_spg14
分解产物
Sr4HoSi3SbS13
计算时间
2025-03-04 23:15:26.212821
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: agm010540657).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010540657
data_agm010540657
_cell_length_a 12.25199
_cell_length_b 11.69951
_cell_length_c 15.30436
_cell_angle_alpha 90.00000
_cell_angle_beta 104.24319
_cell_angle_gamma 90.00000
_cell_volume 2126.32576
_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
Sr1 Sr 0.34298 0.31010 0.13272 1.00000
Sr2 Sr 0.04438 0.67723 0.44527 1.00000
Sr3 Sr 0.54438 0.82277 0.44527 1.00000
Sr4 Sr 0.27389 0.33494 0.75861 1.00000
Sr5 Sr 0.45562 0.17723 0.55473 1.00000
Sr6 Sr 0.15702 0.81010 0.86728 1.00000
Sr7 Sr 0.77389 0.16506 0.75861 1.00000
Sr8 Sr 0.85607 0.83148 0.65351 1.00000
Sr9 Sr 0.35607 0.66852 0.65351 1.00000
Sr10 Sr 0.64393 0.33148 0.34649 1.00000
Sr11 Sr 0.95562 0.32277 0.55473 1.00000
Sr12 Sr 0.84298 0.18990 0.13272 1.00000
Sr13 Sr 0.65702 0.68990 0.86728 1.00000
Sr14 Sr 0.72611 0.66506 0.24139 1.00000
Sr15 Sr 0.22611 0.83494 0.24139 1.00000
Sr16 Sr 0.14393 0.16852 0.34649 1.00000
Ho1 Ho 0.04820 0.52253 0.14424 1.00000
Ho2 Ho 0.54820 0.97747 0.14424 1.00000
Ho3 Ho 0.95180 0.47747 0.85576 1.00000
Ho4 Ho 0.45180 0.02253 0.85576 1.00000
Si1 Si 0.58039 0.37787 0.83338 1.00000
Si2 Si 0.55892 0.22833 0.01674 1.00000
Si3 Si 0.07624 0.58785 0.68388 1.00000
Si4 Si 0.91961 0.87787 0.16662 1.00000
Si5 Si 0.94108 0.72833 0.98326 1.00000
Si6 Si 0.42376 0.08785 0.31612 1.00000
Si7 Si 0.92376 0.41215 0.31612 1.00000
Si8 Si 0.57624 0.91215 0.68388 1.00000
Si9 Si 0.05892 0.27167 0.01674 1.00000
Si10 Si 0.44108 0.77167 0.98326 1.00000
Si11 Si 0.41961 0.62213 0.16662 1.00000
Si12 Si 0.08039 0.12213 0.83338 1.00000
Sb1 Sb 0.85997 0.98397 0.41471 1.00000
Sb2 Sb 0.35997 0.51603 0.41471 1.00000
Sb3 Sb 0.64003 0.48397 0.58529 1.00000
Sb4 Sb 0.14003 0.01603 0.58529 1.00000
S1 S 0.46061 0.50870 0.81716 1.00000
S2 S 0.15405 0.49443 0.59594 1.00000
S3 S 0.65901 0.94508 0.81936 1.00000
S4 S 0.93832 0.05922 0.58302 1.00000
S5 S 0.35147 0.63081 0.02059 1.00000
S6 S 0.34099 0.05492 0.18064 1.00000
S7 S 0.51933 0.21971 0.76625 1.00000
S8 S 0.40834 0.78440 0.83897 1.00000
S9 S 0.59540 0.03946 0.33481 1.00000
S10 S 0.56168 0.55922 0.41698 1.00000
S11 S 0.85147 0.86919 0.02059 1.00000
S12 S 0.84099 0.44508 0.18064 1.00000
S13 S 0.80452 0.78933 0.44990 1.00000
S14 S 0.90834 0.71560 0.83897 1.00000
S15 S 0.78171 0.93152 0.22169 1.00000
S16 S 0.69548 0.28933 0.55010 1.00000
S17 S 0.71829 0.43152 0.77831 1.00000
S18 S 0.01933 0.28029 0.76625 1.00000
S19 S 0.84595 0.50557 0.40406 1.00000
S20 S 0.96061 0.99130 0.81716 1.00000
S21 S 0.30452 0.71067 0.44990 1.00000
S22 S 0.03939 0.00870 0.18284 1.00000
S23 S 0.64853 0.36919 0.97941 1.00000
S24 S 0.90187 0.23535 0.34647 1.00000
S25 S 0.98067 0.71971 0.23375 1.00000
S26 S 0.19548 0.21067 0.55010 1.00000
S27 S 0.59166 0.21560 0.16103 1.00000
S28 S 0.13382 0.43194 0.99901 1.00000
S29 S 0.34595 0.99443 0.40406 1.00000
S30 S 0.63382 0.06806 0.99901 1.00000
S31 S 0.40187 0.26465 0.34647 1.00000
S32 S 0.15901 0.55492 0.81936 1.00000
S33 S 0.90460 0.53946 0.66519 1.00000
S34 S 0.43832 0.44078 0.58302 1.00000
S35 S 0.38836 0.22641 0.95094 1.00000
S36 S 0.48067 0.78029 0.23375 1.00000
S37 S 0.88836 0.27359 0.95094 1.00000
S38 S 0.40460 0.96054 0.66519 1.00000
S39 S 0.86618 0.56806 0.00099 1.00000
S40 S 0.09166 0.28440 0.16103 1.00000
S41 S 0.65405 0.00557 0.59594 1.00000
S42 S 0.11164 0.72641 0.04906 1.00000
S43 S 0.36618 0.93194 0.00099 1.00000
S44 S 0.06168 0.94078 0.41698 1.00000
S45 S 0.21829 0.06848 0.77831 1.00000
S46 S 0.53939 0.49130 0.18284 1.00000
S47 S 0.09540 0.46054 0.33481 1.00000
S48 S 0.61164 0.77359 0.04906 1.00000
S49 S 0.09813 0.76465 0.65353 1.00000
S50 S 0.28171 0.56848 0.22169 1.00000
S51 S 0.59813 0.73535 0.65353 1.00000
S52 S 0.14853 0.13081 0.97941 1.00000
