Nd8TiTe13Cl
Alexandria ALEXAlex-ID: agm022258995 · Space group: Cmc2_1 (#36)
Basic Information
Formula
Nd8TiTe13Cl
Alex-ID
agm022258995
Elements
4
Sites
46
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,426.49
ų
Cell a
13.7801
Å
Cell b
13.7801
Å
Cell c
24.4006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8TiTe13Cl
Nd
16.00 · 34.8%
Ti
2.00 · 4.3%
Te
26.00 · 56.5%
Cl
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0067
eV/atom
Formation energy
-1.4509
eV/atom
Corrected total energy
-243.0794
eV
Raw total energy
-243.0794
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.3939
Total magnetisation
1.1232
μB
Additional Information
Prototype ID
ABC8D13_0_spg36
Decomposition
Nd2Te3 TiTe2 Ti3Te4 NdCl3
Computed at
2025-02-03 20:44:21
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: agm022258995).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm022258995
data_agm022258995
_cell_length_a 13.78012
_cell_length_b 13.78012
_cell_length_c 24.40061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 162.06933
_cell_volume 1426.48827
_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
Nd1 Nd 0.10609 0.89391 0.38304 1.00000
Nd2 Nd 0.27466 0.72534 0.40431 1.00000
Nd3 Nd 0.14816 0.85184 0.71853 1.00000
Nd4 Nd 0.72534 0.27466 0.90431 1.00000
Nd5 Nd 0.01728 0.98272 0.22216 1.00000
Nd6 Nd 0.56015 0.43985 0.89763 1.00000
Nd7 Nd 0.98272 0.01728 0.72216 1.00000
Nd8 Nd 0.30773 0.69227 0.73300 1.00000
Nd9 Nd 0.05130 0.94870 0.55601 1.00000
Nd10 Nd 0.43985 0.56015 0.39763 1.00000
Nd11 Nd 0.94870 0.05130 0.05601 1.00000
Nd12 Nd 0.63149 0.36851 0.06568 1.00000
Nd13 Nd 0.89391 0.10609 0.88304 1.00000
Nd14 Nd 0.36851 0.63149 0.56568 1.00000
Nd15 Nd 0.85184 0.14816 0.21853 1.00000
Nd16 Nd 0.69227 0.30773 0.23300 1.00000
Ti1 Ti 0.70802 0.29198 0.55835 1.00000
Ti2 Ti 0.29198 0.70802 0.05835 1.00000
Te1 Te 0.62169 0.37831 0.62054 1.00000
Te2 Te 0.56649 0.43351 0.75998 1.00000
Te3 Te 0.44997 0.55003 0.95865 1.00000
Te4 Te 0.30539 0.69461 0.86509 1.00000
Te5 Te 0.20186 0.79814 0.00153 1.00000
Te6 Te 0.82785 0.17215 0.99482 1.00000
Te7 Te 0.13034 0.86966 0.16338 1.00000
Te8 Te 0.79814 0.20186 0.50153 1.00000
Te9 Te 0.51847 0.48153 0.12143 1.00000
Te10 Te 0.14436 0.85564 0.85866 1.00000
Te11 Te 0.69461 0.30539 0.36509 1.00000
Te12 Te 0.85564 0.14436 0.35866 1.00000
Te13 Te 0.55003 0.44997 0.45865 1.00000
Te14 Te 0.43351 0.56649 0.25998 1.00000
Te15 Te 0.24403 0.75597 0.62316 1.00000
Te16 Te 0.75597 0.24403 0.12316 1.00000
Te17 Te 0.27426 0.72574 0.26574 1.00000
Te18 Te 0.17215 0.82785 0.49482 1.00000
Te19 Te 0.06229 0.93771 0.99979 1.00000
Te20 Te 0.41497 0.58503 0.78497 1.00000
Te21 Te 0.58503 0.41497 0.28497 1.00000
Te22 Te 0.93771 0.06229 0.49979 1.00000
Te23 Te 0.37831 0.62169 0.12054 1.00000
Te24 Te 0.72574 0.27426 0.76574 1.00000
Te25 Te 0.86966 0.13034 0.66338 1.00000
Te26 Te 0.48153 0.51847 0.62143 1.00000
Cl1 Cl 0.00106 0.99894 0.85303 1.00000
Cl2 Cl 0.99894 0.00106 0.35303 1.00000
