AcNd3

Traditional Materials TRA

MP-ID: mp-1183259 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AcNd3

MP-ID

mp-1183259

Elements

Sites

Density

7.1406

g/cm³

Volume

306.84

Å³

Cell a

7.6723

Cell b

7.6723

Cell c

6.0191

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
13.33	6.6444	1.2	(1,0,-1,0)
19.90	4.4609	6.4	(1,0,-1,1)
23.19	3.8361	2.6	(2,-1,-1,0)
26.84	3.3222	23.6	(2,0,-2,0)
26.84	3.3222	11.8	(0,2,-2,0)
29.68	3.0096	36.6	(0,0,0,2)
30.74	2.9086	100.0	(2,0,-2,1)
30.74	2.9086	50.0	(0,2,-2,1)
38.00	2.3678	1.6	(2,-1,-1,2)
38.86	2.3177	1.0	(2,1,-3,1)
40.44	2.2304	23.9	(2,0,-2,2)
47.40	1.9181	10.1	(4,-2,-2,0)
47.40	1.9181	20.2	(2,2,-4,0)
53.34	1.7175	32.3	(2,0,-2,3)
55.30	1.6611	3.2	(4,0,-4,0)
55.30	1.6611	1.6	(0,4,-4,0)
56.93	1.6175	11.8	(4,-2,-2,2)
56.93	1.6175	23.5	(2,2,-4,2)
57.56	1.6012	8.5	(4,0,-4,1)
57.56	1.6012	8.5	(4,-4,0,1)
57.56	1.6012	8.5	(0,4,-4,1)
61.64	1.5048	4.7	(0,0,0,4)
64.02	1.4543	4.1	(4,0,-4,2)
64.02	1.4543	2.1	(0,4,-4,2)

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Energy Properties

Formation Energy/atom

0.03704

eV/atom

Energy/atom

-39.18583

eV/atom

Energy above Hull

0.0370

eV/atom

Uncorrected Energy

-39.1858

eV/atom

Volume/atom

38.35

Å³

c/a Ratio

0.7845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.617

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (2)

aaadvebn aaaelxvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183259

Reference Citation

The crystal structure and related material properties of AcNd3 were obtained from the Materials Project database (MP-ID: mp-1183259, 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_AcNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67225798
_cell_length_b   7.67225538
_cell_length_c   6.01909323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcNd3
_chemical_formula_sum   'Ac2 Nd6'
_cell_volume   306.83712683
_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
  Ac  Ac0  1  0.33333806  0.66667599  0.75000000  1.0
  Ac  Ac1  1  0.66667339  0.33334184  0.25000000  1.0
  Nd  Nd2  1  0.16364597  0.32729766  0.25000000  1.0
  Nd  Nd3  1  0.67270280  0.83634886  0.25000000  1.0
  Nd  Nd4  1  0.16364473  0.83634455  0.25000000  1.0
  Nd  Nd5  1  0.83634795  0.67270017  0.75000000  1.0
  Nd  Nd6  1  0.32730090  0.16364778  0.75000000  1.0
  Nd  Nd7  1  0.83634621  0.16364415  0.75000000  1.0

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