Ba3Nd

Traditional Materials TRA

MP-ID: mp-1183351 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3Nd

MP-ID

mp-1183351

Elements

Sites

Density

4.3342

g/cm³

Volume

426.20

Å³

Cell a

8.5270

Cell b

8.5270

Cell c

6.7686

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 23)

2θ	d (Å)	I	hkl
24.10	3.6923	23.2	(2,0,-2,0)
26.33	3.3843	25.0	(0,0,0,2)
27.52	3.2414	100.0	(2,0,-2,1)
36.00	2.4949	16.3	(2,0,-2,2)
42.40	2.1317	20.3	(4,-2,-2,0)
47.21	1.9252	22.6	(2,0,-2,3)
49.36	1.8461	3.2	(4,0,-4,0)
50.61	1.8037	24.1	(4,-2,-2,2)
51.30	1.7811	17.2	(4,0,-4,1)
54.21	1.6921	3.4	(0,0,0,4)
56.81	1.6207	4.2	(4,0,-4,2)
60.15	1.5383	3.7	(2,0,-2,4)
65.31	1.4288	8.4	(4,0,-4,3)
67.07	1.3956	2.5	(6,-2,-4,0)
68.67	1.3668	14.1	(6,-2,-4,1)
71.14	1.3254	8.8	(4,-2,-2,4)
73.39	1.2902	3.9	(6,-2,-4,2)
74.68	1.2710	5.9	(2,0,-2,5)
76.34	1.2474	1.8	(4,0,-4,4)
77.57	1.2308	3.3	(6,0,-6,0)
81.02	1.1869	9.0	(6,-2,-4,3)
83.60	1.1567	5.5	(6,0,-6,2)
89.85	1.0917	3.7	(4,0,-4,5)

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Energy Properties

Formation Energy/atom

0.18107

eV/atom

Energy/atom

-2.45020

eV/atom

Energy above Hull

0.1811

eV/atom

Uncorrected Energy

-2.4502

eV/atom

Volume/atom

53.28

Å³

c/a Ratio

0.7938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1296

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

0.601

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (2)

aaadehvk aaaduqmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183351

Reference Citation

The crystal structure and related material properties of Ba3Nd were obtained from the Materials Project database (MP-ID: mp-1183351, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba3Nd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52696585
_cell_length_b   8.52696585
_cell_length_c   6.76857700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Nd
_chemical_formula_sum   'Ba6 Nd2'
_cell_volume   426.20354527
_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
  Ba  Ba0  1  0.82743800  0.17256200  0.75000000  1.0
  Ba  Ba1  1  0.34512400  0.17256200  0.75000000  1.0
  Ba  Ba2  1  0.82743800  0.65487600  0.75000000  1.0
  Ba  Ba3  1  0.17256200  0.82743800  0.25000000  1.0
  Ba  Ba4  1  0.65487600  0.82743800  0.25000000  1.0
  Ba  Ba5  1  0.17256200  0.34512400  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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