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NdCl2

Traditional Materials TRA

MP-ID: mp-973953 · Space group: P4_2/mnm (#136)

Basic Information

Formula
NdCl2
MP-ID
mp-973953
Elements
2
Sites
6
Density
3.8761
g/cm³
Volume
184.34
ų
Cell a
7.1613
Å
Cell b
7.1613
Å
Cell c
3.5945
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.51 5.0638 100.0 (1,1,0)
24.87 3.5807 11.0 (2,0,0)
27.77 3.2125 51.6 (1,0,1)
27.86 3.2026 2.2 (2,1,0)
30.50 2.9311 11.9 (1,1,1)
35.45 2.5319 33.7 (2,2,0)
37.62 2.3912 66.6 (2,1,1)
39.81 2.2646 21.9 (3,1,0)
45.62 1.9885 25.6 (3,0,1)
47.45 1.9160 4.2 (3,1,1)
50.80 1.7972 6.3 (0,0,2)
51.01 1.7903 10.4 (4,0,0)
52.65 1.7384 12.9 (3,2,1)
54.15 1.6937 10.2 (1,1,2)
54.35 1.6879 6.2 (3,3,0)
57.36 1.6063 2.9 (2,0,2)
57.56 1.6013 4.0 (4,2,0)
59.07 1.5639 13.4 (4,1,1)
63.48 1.4655 11.6 (2,2,2)
66.41 1.4078 9.7 (3,1,2)
66.58 1.4045 6.0 (5,1,0)
70.82 1.3305 13.9 (4,3,1)
74.86 1.2684 6.5 (4,0,2)
75.03 1.2660 2.8 (4,4,0)
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Energy Properties

Formation Energy/atom
-2.35477
eV/atom
Energy/atom
-5.17651
eV/atom
Energy above Hull
0.0879
eV/atom
Uncorrected Energy
-4.7672
eV/atom
Volume/atom
30.72
ų
c/a Ratio
0.5019

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6238
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.003380
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.644
Family
Binary Alloy
Matrix Element
Cl · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973953
Reference Citation

The crystal structure and related material properties of NdCl2 were obtained from the Materials Project database (MP-ID: mp-973953, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NdCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16131900
_cell_length_b   7.16131900
_cell_length_c   3.59445000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCl2
_chemical_formula_sum   'Nd2 Cl4'
_cell_volume   184.33953443
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Nd  Nd1  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl2  1  0.28021100  0.28021100  0.00000000  1.0
  Cl  Cl3  1  0.71978900  0.71978900  0.00000000  1.0
  Cl  Cl4  1  0.21978900  0.78021100  0.50000000  1.0
  Cl  Cl5  1  0.78021100  0.21978900  0.50000000  1.0
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