LaNd3
Traditional Materials TRAMP-ID: mp-977225 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LaNd3
MP-ID
mp-977225
Elements
2
Sites
8
Density
6.4773
g/cm³
Volume
293.09
ų
Cell a
7.5691
Å
Cell b
7.5691
Å
Cell c
5.9073
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.21 | 3.2775 | 7.9 | (2,0,-2,0) |
| 27.21 | 3.2775 | 15.8 | (2,-2,0,0) |
| 30.26 | 2.9537 | 24.1 | (0,0,0,2) |
| 31.21 | 2.8659 | 100.0 | (2,0,-2,1) |
| 41.14 | 2.1941 | 15.7 | (2,0,-2,2) |
| 48.08 | 1.8923 | 13.4 | (4,-2,-2,0) |
| 48.08 | 1.8923 | 6.7 | (2,-4,2,0) |
| 54.35 | 1.6879 | 7.0 | (2,0,-2,3) |
| 54.35 | 1.6879 | 13.9 | (2,-2,0,3) |
| 56.12 | 1.6388 | 1.1 | (4,0,-4,0) |
| 56.12 | 1.6388 | 2.1 | (4,-4,0,0) |
| 57.87 | 1.5933 | 15.3 | (4,-2,-2,2) |
| 57.87 | 1.5933 | 7.7 | (2,-4,2,2) |
| 58.44 | 1.5791 | 5.6 | (4,0,-4,1) |
| 58.44 | 1.5791 | 5.6 | (0,4,-4,1) |
| 58.44 | 1.5791 | 5.6 | (4,-4,0,1) |
| 62.93 | 1.4768 | 3.0 | (0,0,0,4) |
| 65.09 | 1.4330 | 1.3 | (4,0,-4,2) |
| 65.09 | 1.4330 | 2.7 | (4,-4,0,2) |
| 69.86 | 1.3465 | 1.1 | (2,0,-2,4) |
| 69.86 | 1.3465 | 2.2 | (2,-2,0,4) |
| 75.47 | 1.2596 | 2.6 | (4,0,-4,3) |
| 75.47 | 1.2596 | 5.2 | (4,-4,0,3) |
| 78.97 | 1.2124 | 4.6 | (6,-2,-4,1) |
Energy Properties
Formation Energy/atom
0.03146
eV/atom
Energy/atom
-29.46824
eV/atom
Energy above Hull
0.0315
eV/atom
Uncorrected Energy
-29.4682
eV/atom
Volume/atom
36.64
ų
c/a Ratio
0.7805
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0027
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.700
Family
Binary Alloy
Matrix Element
Nd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977225
Reference Citation
The crystal structure and related material properties of LaNd3 were obtained from the Materials Project database (MP-ID: mp-977225, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LaNd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56904891
_cell_length_b 7.56904641
_cell_length_c 5.90733396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998760
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3
_chemical_formula_sum 'La2 Nd6'
_cell_volume 293.09248904
_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
La La0 1 0.66666700 0.33333300 0.25000000 1.0
La La1 1 0.33333400 0.66666800 0.75000000 1.0
Nd Nd2 1 0.83388336 0.16611864 0.75000000 1.0
Nd Nd3 1 0.33223528 0.16611864 0.75000000 1.0
Nd Nd4 1 0.83388336 0.66776572 0.75000000 1.0
Nd Nd5 1 0.16611664 0.83388236 0.25000000 1.0
Nd Nd6 1 0.66776372 0.83388236 0.25000000 1.0
Nd Nd7 1 0.16611764 0.33223528 0.25000000 1.0
