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Ca2NdGeSe4Cl3

Alexandria ALEX

Alex-ID: agm011191982 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ca2NdGeSe4Cl3
Alex-ID
agm011191982
Elements
5
Sites
22
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
569.48
ų
Cell a
10.0723
Å
Cell b
10.0723
Å
Cell c
6.6376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdGeSe4Cl3
Ca
4.00 · 18.2%
Nd
2.00 · 9.1%
Ge
2.00 · 9.1%
Se
8.00 · 36.4%
Cl
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.8129
eV/atom
Corrected total energy
-102.1200
eV
Raw total energy
-102.1200
eV

Electronic Structure

Indirect band gap
1.6531
eV
Direct band gap
1.8430
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E4_10_spg36

Decomposition

Nd10Se19 GeSe GeSe2 CaSe CaCl2

Computed at

2024-12-05 01:10:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011191982).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011191982
data_agm011191982
_cell_length_a     10.07230
_cell_length_b     10.07230
_cell_length_c     6.63756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.25341
_cell_volume       569.48169
_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 0.64164 0.80528 0.43065 1.00000
  Ca2 Ca 0.19472 0.35836 0.43065 1.00000
  Ca3 Ca 0.35836 0.19472 0.93065 1.00000
  Ca4 Ca 0.80528 0.64164 0.93065 1.00000
  Nd1 Nd 0.18812 0.81188 0.43684 1.00000
  Nd2 Nd 0.81188 0.18812 0.93684 1.00000
  Ge1 Ge 0.66082 0.33918 0.50400 1.00000
  Ge2 Ge 0.33918 0.66082 0.00400 1.00000
  Se1 Se 0.66362 0.33638 0.14223 1.00000
  Se2 Se 0.33638 0.66362 0.64223 1.00000
  Se3 Se 0.08542 0.53190 0.15536 1.00000
  Se4 Se 0.46810 0.91458 0.15536 1.00000
  Se5 Se 0.46420 0.53580 0.13628 1.00000
  Se6 Se 0.91458 0.46810 0.65536 1.00000
  Se7 Se 0.53190 0.08542 0.65536 1.00000
  Se8 Se 0.53580 0.46420 0.63628 1.00000
  Cl1 Cl 0.24149 0.11102 0.31952 1.00000
  Cl2 Cl 0.88898 0.75851 0.31952 1.00000
  Cl3 Cl 0.88111 0.11889 0.31846 1.00000
  Cl4 Cl 0.75851 0.88898 0.81952 1.00000
  Cl5 Cl 0.11102 0.24149 0.81952 1.00000
  Cl6 Cl 0.11889 0.88111 0.81846 1.00000
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