K3Nd

Traditional Materials TRA

MP-ID: mp-975838 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Nd

MP-ID

mp-975838

Elements

Sites

Density

1.8633

g/cm³

Volume

466.15

Å³

Cell a

8.6619

Cell b

8.6619

Cell c

7.1742

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.80	7.5014	18.0	(1,0,-1,0)
17.10	5.1847	39.1	(1,0,-1,1)
20.51	4.3309	18.3	(2,-1,-1,0)
23.72	3.7507	22.8	(2,0,-2,0)
24.82	3.5871	27.2	(0,0,0,2)
26.82	3.3239	100.0	(2,0,-2,1)
27.56	3.2361	5.2	(1,0,-1,2)
31.56	2.8353	1.5	(3,-1,-2,0)
32.41	2.7626	12.0	(2,-1,-1,2)
34.00	2.6368	17.5	(3,-1,-2,1)
34.60	2.5924	16.6	(2,0,-2,2)
35.91	2.5005	4.6	(3,0,-3,0)
39.55	2.2784	5.1	(1,0,-1,3)
40.56	2.2243	2.5	(3,-1,-2,2)
41.71	2.1655	19.1	(4,-2,-2,0)
43.50	2.0805	1.1	(4,-1,-3,0)
44.15	2.0513	3.5	(3,0,-3,2)
44.15	2.0513	1.8	(3,-3,0,2)
44.96	2.0164	23.0	(2,0,-2,3)
45.39	1.9982	2.4	(3,1,-4,1)
45.39	1.9982	4.8	(4,-1,-3,1)
48.55	1.8754	2.0	(4,0,-4,0)
49.15	1.8539	23.2	(4,-2,-2,2)
49.89	1.8280	6.2	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.54126

eV/atom

Energy/atom

-11.32694

eV/atom

Energy above Hull

0.5413

eV/atom

Uncorrected Energy

-1.4836

eV/atom

Volume/atom

58.27

Å³

c/a Ratio

0.8282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3826

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (3)

aaacdnui aaadbkdj aaadukgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975838

Reference Citation

The crystal structure and related material properties of K3Nd were obtained from the Materials Project database (MP-ID: mp-975838, 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_K3Nd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66188126
_cell_length_b   8.66188126
_cell_length_c   7.17415400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Nd
_chemical_formula_sum   'K6 Nd2'
_cell_volume   466.15012310
_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
  K  K0  1  0.82899000  0.17101000  0.75000000  1.0
  K  K1  1  0.34201900  0.17101000  0.75000000  1.0
  K  K2  1  0.82899000  0.65798100  0.75000000  1.0
  K  K3  1  0.17101000  0.82899000  0.25000000  1.0
  K  K4  1  0.65798100  0.82899000  0.25000000  1.0
  K  K5  1  0.17101000  0.34201900  0.25000000  1.0
  Nd  Nd6  1  0.66666700  0.33333300  0.25000000  1.0
  Nd  Nd7  1  0.33333300  0.66666700  0.75000000  1.0

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