NaTi6BCl14
Alexandria ALEXAlex-ID: agm010146086 · 空间群: Pca2_1 (#29)
基础信息
化学式
NaTi6BCl14
Alex-ID
agm010146086
元素数
4
位点数
88
空间群
Pca2_1 (#29)
晶系
orthorhombic
体积
2,213.61
ų
晶胞参数 a
11.8366
Å
晶胞参数 b
13.3563
Å
晶胞参数 c
14.0018
Å
α 角
90.00
°
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
NaTi6BCl14
Na
4.00 · 4.5%
Ti
24.00 · 27.3%
B
4.00 · 4.5%
Cl
56.00 · 63.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.9727
eV/atom
校正后总能量
-465.2809
eV
原始总能量
-465.2809
eV
电子结构
间接带隙
0.8902
eV
直接带隙
0.8951
eV
费米能级态密度
-0.7732
总磁矩
0.0000
μB
其他信息
原型 ID
ABC6D14_4_spg29
分解产物
TiCl3 TiCl2 TiB2 NaCl
计算时间
2024-12-17 00:03:31
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: agm010146086).
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 agm010146086
data_agm010146086
_cell_length_a 11.83662
_cell_length_b 13.35635
_cell_length_c 14.00185
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2213.60919
_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
Na1 Na 0.44533 0.21722 0.24930 1.00000
Na2 Na 0.44533 0.28278 0.74930 1.00000
Na3 Na 0.55467 0.71722 0.24930 1.00000
Na4 Na 0.55467 0.78278 0.74930 1.00000
Ti1 Ti 0.84447 0.62466 0.45671 1.00000
Ti2 Ti 0.84447 0.87534 0.95671 1.00000
Ti3 Ti 0.82491 0.99808 0.13662 1.00000
Ti4 Ti 0.82491 0.50192 0.63662 1.00000
Ti5 Ti 0.89601 0.39614 0.45595 1.00000
Ti6 Ti 0.89601 0.10386 0.95595 1.00000
Ti7 Ti 0.10399 0.89614 0.45595 1.00000
Ti8 Ti 0.10399 0.60386 0.95595 1.00000
Ti9 Ti 0.17509 0.49808 0.13662 1.00000
Ti10 Ti 0.17509 0.00192 0.63662 1.00000
Ti11 Ti 0.15553 0.12466 0.45671 1.00000
Ti12 Ti 0.15553 0.37534 0.95671 1.00000
Ti13 Ti 0.33572 0.64440 0.04602 1.00000
Ti14 Ti 0.33572 0.85560 0.54602 1.00000
Ti15 Ti 0.31610 0.97548 0.36407 1.00000
Ti16 Ti 0.31610 0.52452 0.86407 1.00000
Ti17 Ti 0.38875 0.41905 0.04503 1.00000
Ti18 Ti 0.38875 0.08095 0.54503 1.00000
Ti19 Ti 0.61125 0.58095 0.54503 1.00000
Ti20 Ti 0.61125 0.91905 0.04503 1.00000
Ti21 Ti 0.68390 0.02452 0.86407 1.00000
Ti22 Ti 0.68390 0.47548 0.36407 1.00000
Ti23 Ti 0.66428 0.14440 0.04602 1.00000
Ti24 Ti 0.66428 0.35560 0.54602 1.00000
B1 B 0.75424 0.01041 0.00031 1.00000
B2 B 0.75424 0.48959 0.50031 1.00000
B3 B 0.24576 0.98959 0.50031 1.00000
B4 B 0.24576 0.51041 0.00031 1.00000
Cl1 Cl 0.94006 0.78613 0.39946 1.00000
Cl2 Cl 0.94006 0.71387 0.89946 1.00000
Cl3 Cl 0.05994 0.28613 0.39946 1.00000
Cl4 Cl 0.05994 0.21387 0.89946 1.00000
Cl5 Cl 0.44070 0.69147 0.60480 1.00000
Cl6 Cl 0.44070 0.80853 0.10480 1.00000
Cl7 Cl 0.55930 0.19147 0.60480 1.00000
Cl8 Cl 0.55930 0.30853 0.10480 1.00000
Cl9 Cl 0.76555 0.62099 0.29082 1.00000
Cl10 Cl 0.76555 0.87901 0.79082 1.00000
Cl11 Cl 0.73533 0.13974 0.20836 1.00000
Cl12 Cl 0.73533 0.36026 0.70836 1.00000
Cl13 Cl 0.82555 0.37704 0.29309 1.00000
Cl14 Cl 0.82555 0.12296 0.79309 1.00000
Cl15 Cl 0.80782 0.25892 0.00043 1.00000
Cl16 Cl 0.80782 0.24108 0.50043 1.00000
Cl17 Cl 0.93017 0.84975 0.11063 1.00000
Cl18 Cl 0.93017 0.65025 0.61063 1.00000
Cl19 Cl 0.00848 0.53617 0.40048 1.00000
Cl20 Cl 0.00848 0.96383 0.90048 1.00000
Cl21 Cl 0.98941 0.09417 0.10987 1.00000
Cl22 Cl 0.98941 0.40583 0.60987 1.00000
Cl23 Cl 0.01059 0.59417 0.10987 1.00000
Cl24 Cl 0.01059 0.90583 0.60987 1.00000
Cl25 Cl 0.99152 0.03617 0.40048 1.00000
Cl26 Cl 0.99152 0.46383 0.90048 1.00000
Cl27 Cl 0.06983 0.34975 0.11063 1.00000
Cl28 Cl 0.06983 0.15025 0.61063 1.00000
Cl29 Cl 0.19218 0.75892 0.00043 1.00000
Cl30 Cl 0.19218 0.74108 0.50043 1.00000
Cl31 Cl 0.17445 0.87704 0.29309 1.00000
Cl32 Cl 0.17445 0.62296 0.79309 1.00000
Cl33 Cl 0.26467 0.63974 0.20836 1.00000
Cl34 Cl 0.26467 0.86026 0.70836 1.00000
Cl35 Cl 0.23445 0.12099 0.29082 1.00000
Cl36 Cl 0.23445 0.37901 0.79082 1.00000
Cl37 Cl 0.32139 0.39705 0.20949 1.00000
Cl38 Cl 0.32139 0.10295 0.70949 1.00000
Cl39 Cl 0.30696 0.26271 0.00013 1.00000
Cl40 Cl 0.30696 0.23729 0.50013 1.00000
Cl41 Cl 0.42792 0.82895 0.39091 1.00000
Cl42 Cl 0.42792 0.67105 0.89091 1.00000
Cl43 Cl 0.50617 0.55758 0.09935 1.00000
Cl44 Cl 0.50617 0.94242 0.59935 1.00000
Cl45 Cl 0.48761 0.07035 0.39037 1.00000
Cl46 Cl 0.48761 0.42965 0.89037 1.00000
Cl47 Cl 0.51239 0.57035 0.39037 1.00000
Cl48 Cl 0.51239 0.92965 0.89037 1.00000
Cl49 Cl 0.49383 0.05758 0.09935 1.00000
Cl50 Cl 0.49383 0.44242 0.59935 1.00000
Cl51 Cl 0.57208 0.17105 0.89091 1.00000
Cl52 Cl 0.57208 0.32895 0.39091 1.00000
Cl53 Cl 0.69304 0.76271 0.00013 1.00000
Cl54 Cl 0.69304 0.73729 0.50013 1.00000
Cl55 Cl 0.67861 0.89705 0.20949 1.00000
Cl56 Cl 0.67861 0.60295 0.70949 1.00000
