Ca2Nd19(CuBr12)3

Alexandria ALEX

Alex-ID: agm009276149 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2Nd19(CuBr12)3

Alex-ID

agm009276149

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,109.00

Å³

晶胞参数 a

9.4881

晶胞参数 b

9.4836

晶胞参数 c

24.7533

α 角

94.16

β 角

94.24

γ 角

107.41

组成

元素组成（原子分数）

组成信息

化学式

Ca2Nd19(CuBr12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5881

eV/atom

校正后总能量

-262.3874

原始总能量

-262.3874

电子结构

间接带隙

0.0000

直接带隙

0.0148

费米能级态密度

18.0792

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B3C19D36_0_spg2

分解产物

NdCu CaBr2 NdBr2

计算时间

2025-01-09 17:54:09

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: agm009276149).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009276149
data_agm009276149
_cell_length_a     9.48810
_cell_length_b     9.48358
_cell_length_c     24.75332
_cell_angle_alpha  94.15833
_cell_angle_beta   94.24325
_cell_angle_gamma  107.40622
_cell_volume       2109.00030
_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 0.15391 0.15396 0.83234 1.00000
  Ca2 Ca 0.84609 0.84604 0.16766 1.00000
  Nd1 Nd 0.57478 0.49285 0.89155 1.00000
  Nd2 Nd 0.26487 0.18253 0.23041 1.00000
  Nd3 Nd 0.88981 0.81366 0.55523 1.00000
  Nd4 Nd 0.40017 0.18762 0.99182 1.00000
  Nd5 Nd 0.08575 0.87137 0.32676 1.00000
  Nd6 Nd 0.71135 0.50493 0.65026 1.00000
  Nd7 Nd 0.21356 0.50617 0.96405 1.00000
  Nd8 Nd 0.90062 0.19211 0.30056 1.00000
  Nd9 Nd 0.53047 0.81934 0.62375 1.00000
  Nd10 Nd 0.73513 0.81747 0.76959 1.00000
  Nd11 Nd 0.42522 0.50715 0.10845 1.00000
  Nd12 Nd 0.11019 0.18634 0.44477 1.00000
  Nd13 Nd 0.91425 0.12863 0.67324 1.00000
  Nd14 Nd 0.59983 0.81238 0.00818 1.00000
  Nd15 Nd 0.28865 0.49507 0.34974 1.00000
  Nd16 Nd 0.09938 0.80789 0.69944 1.00000
  Nd17 Nd 0.78644 0.49383 0.03595 1.00000
  Nd18 Nd 0.46953 0.18066 0.37625 1.00000
  Nd19 Nd 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.81654 0.81817 0.66353 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.18346 0.18183 0.33647 1.00000
  Br1 Br 0.26558 0.47891 0.84574 1.00000
  Br2 Br 0.95590 0.16908 0.18191 1.00000
  Br3 Br 0.59509 0.83193 0.50585 1.00000
  Br4 Br 0.45326 0.15892 0.87315 1.00000
  Br5 Br 0.14273 0.84801 0.20791 1.00000
  Br6 Br 0.80064 0.47853 0.53567 1.00000
  Br7 Br 0.09106 0.17105 0.94610 1.00000
  Br8 Br 0.77734 0.85622 0.27991 1.00000
  Br9 Br 0.39493 0.48404 0.61139 1.00000
  Br10 Br 0.04410 0.83092 0.81809 1.00000
  Br11 Br 0.73442 0.52109 0.15426 1.00000
  Br12 Br 0.40491 0.16807 0.49415 1.00000
  Br13 Br 0.85727 0.15199 0.79209 1.00000
  Br14 Br 0.54674 0.84108 0.12685 1.00000
  Br15 Br 0.19936 0.52147 0.46433 1.00000
  Br16 Br 0.22266 0.14378 0.72009 1.00000
  Br17 Br 0.90894 0.82895 0.05390 1.00000
  Br18 Br 0.60507 0.51596 0.38861 1.00000
  Br19 Br 0.66943 0.82267 0.89254 1.00000
  Br20 Br 0.35881 0.51050 0.23130 1.00000
  Br21 Br 0.00704 0.14866 0.56151 1.00000
  Br22 Br 0.00886 0.47740 0.69069 1.00000
  Br23 Br 0.70074 0.16140 0.02349 1.00000
  Br24 Br 0.38325 0.84413 0.35907 1.00000
  Br25 Br 0.42776 0.82017 0.73639 1.00000
  Br26 Br 0.11200 0.50003 0.07531 1.00000
  Br27 Br 0.79373 0.17657 0.41022 1.00000
  Br28 Br 0.64119 0.48950 0.76870 1.00000
  Br29 Br 0.33057 0.17733 0.10746 1.00000
  Br30 Br 0.99296 0.85134 0.43849 1.00000
  Br31 Br 0.29926 0.83860 0.97651 1.00000
  Br32 Br 0.99114 0.52260 0.30931 1.00000
  Br33 Br 0.61675 0.15587 0.64093 1.00000
  Br34 Br 0.88800 0.49997 0.92469 1.00000
  Br35 Br 0.57224 0.17983 0.26361 1.00000
  Br36 Br 0.20627 0.82343 0.58978 1.00000

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