导航

HEAS Data Platform · 材料科学计算数据库

CaNd2TiAl4O12

Alexandria ALEX

Alex-ID: agm011389124 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CaNd2TiAl4O12
Alex-ID
agm011389124
元素数
5
位点数
80
空间群
P-1 (#2)
晶系
triclinic
体积
948.24
ų
晶胞参数 a
10.6769
Å
晶胞参数 b
10.7186
Å
晶胞参数 c
10.7214
Å
α 角
109.18
°
β 角
109.48
°
γ 角
109.43
°

组成

元素组成（原子分数）
组成信息
化学式
CaNd2TiAl4O12
Ca
4.00 · 5.0%
Nd
8.00 · 10.0%
Ti
4.00 · 5.0%
Al
16.00 · 20.0%
O
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-3.5878
eV/atom
校正后总能量
-662.7144
eV
原始总能量
-629.0045
eV

电子结构

间接带隙
3.1355
eV
直接带隙
3.1355
eV
费米能级态密度
0.0000
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D4E12_61_spg2

分解产物

Nd2TiO5 CaAl4O7

计算时间

2024-12-19 13:14:37

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: agm011389124).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011389124
data_agm011389124
_cell_length_a     10.67692
_cell_length_b     10.71863
_cell_length_c     10.72142
_cell_angle_alpha  109.18142
_cell_angle_beta   109.48327
_cell_angle_gamma  109.42825
_cell_volume       948.24441
_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
  Ca1 Ca 0.62381 0.23970 0.37034 1.00000
  Ca2 Ca 0.87217 0.12308 0.24661 1.00000
  Ca3 Ca 0.12783 0.87692 0.75339 1.00000
  Ca4 Ca 0.37619 0.76030 0.62966 1.00000
  Nd1 Nd 0.24999 0.62615 0.87455 1.00000
  Nd2 Nd 0.62781 0.37197 0.74833 1.00000
  Nd3 Nd 0.12610 0.24982 0.87854 1.00000
  Nd4 Nd 0.25035 0.12428 0.37113 1.00000
  Nd5 Nd 0.87390 0.75018 0.12146 1.00000
  Nd6 Nd 0.74965 0.87572 0.62887 1.00000
  Nd7 Nd 0.37219 0.62803 0.25167 1.00000
  Nd8 Nd 0.75001 0.37385 0.12545 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.88251 0.63499 0.75782 1.00000
  Al2 Al 0.62271 0.74910 0.87197 1.00000
  Al3 Al 0.87020 0.25262 0.62595 1.00000
  Al4 Al 0.24796 0.87209 0.12752 1.00000
  Al5 Al 0.25253 0.37513 0.62995 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  Al7 Al 0.00000 0.00000 0.00000 1.00000
  Al8 Al 0.62547 0.87508 0.24958 1.00000
  Al9 Al 0.37453 0.12492 0.75042 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.75204 0.12791 0.87248 1.00000
  Al12 Al 0.74747 0.62487 0.37005 1.00000
  Al13 Al 0.12980 0.74738 0.37405 1.00000
  Al14 Al 0.00000 0.50000 0.00000 1.00000
  Al15 Al 0.37729 0.25090 0.12803 1.00000
  Al16 Al 0.11749 0.36501 0.24218 1.00000
  O1 O 0.30395 0.88489 0.98979 1.00000
  O2 O 0.42367 0.30172 0.32199 1.00000
  O3 O 0.68761 0.49707 0.60882 1.00000
  O4 O 0.01966 0.61954 0.70119 1.00000
  O5 O 0.48126 0.80024 0.88227 1.00000
  O6 O 0.19723 0.51159 0.61550 1.00000
  O7 O 0.88443 0.30551 0.48773 1.00000
  O8 O 0.01293 0.39879 0.81890 1.00000
  O9 O 0.67668 0.19708 0.57939 1.00000
  O10 O 0.39510 0.00879 0.31905 1.00000
  O11 O 0.61670 0.01354 0.19504 1.00000
  O12 O 0.61289 0.59975 0.91717 1.00000
  O13 O 0.07672 0.17514 0.19465 1.00000
  O14 O 0.40146 0.38387 0.58439 1.00000
  O15 O 0.30480 0.41994 0.82192 1.00000
  O16 O 0.10563 0.18342 0.49008 1.00000
  O17 O 0.88704 0.58257 0.90150 1.00000
  O18 O 0.81633 0.89465 0.00627 1.00000
  O19 O 0.91657 0.10200 0.61561 1.00000
  O20 O 0.19456 0.67792 0.07912 1.00000
  O21 O 0.58352 0.88580 0.40015 1.00000
  O22 O 0.81984 0.91890 0.30096 1.00000
  O23 O 0.51437 0.31883 0.89825 1.00000
  O24 O 0.09839 0.91691 0.11538 1.00000
  O25 O 0.90161 0.08309 0.88462 1.00000
  O26 O 0.48563 0.68117 0.10175 1.00000
  O27 O 0.18016 0.08110 0.69904 1.00000
  O28 O 0.41648 0.11420 0.59985 1.00000
  O29 O 0.80544 0.32208 0.92088 1.00000
  O30 O 0.08343 0.89800 0.38439 1.00000
  O31 O 0.18367 0.10535 0.99373 1.00000
  O32 O 0.11296 0.41743 0.09850 1.00000
  O33 O 0.89437 0.81658 0.50992 1.00000
  O34 O 0.69520 0.58006 0.17808 1.00000
  O35 O 0.59854 0.61613 0.41561 1.00000
  O36 O 0.92328 0.82486 0.80535 1.00000
  O37 O 0.38711 0.40025 0.08283 1.00000
  O38 O 0.38330 0.98646 0.80496 1.00000
  O39 O 0.60490 0.99121 0.68095 1.00000
  O40 O 0.32332 0.80292 0.42061 1.00000
  O41 O 0.98707 0.60121 0.18110 1.00000
  O42 O 0.11557 0.69449 0.51227 1.00000
  O43 O 0.80277 0.48841 0.38450 1.00000
  O44 O 0.51874 0.19976 0.11773 1.00000
  O45 O 0.98034 0.38046 0.29881 1.00000
  O46 O 0.31239 0.50293 0.39118 1.00000
  O47 O 0.57633 0.69828 0.67801 1.00000
  O48 O 0.69605 0.11511 0.01021 1.00000
获取直接链接