Nd3Cr

传统材料 TRA

MP-ID: mp-976410 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd3Cr

MP-ID

mp-976410

Elements

Sites

Density

6.7277

g/cm³

Volume

119.64

Å³

Cell a

6.1437

Cell b

6.1437

Cell c

6.1437

α Angle

133.57

β Angle

133.57

γ Angle

67.75

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
17.39	5.1007	3.5	(1,1,-1)
20.30	4.3751	9.8	(1,0,-1)
26.02	3.4246	2.7	(1,-1,0)
31.46	2.8432	100.0	(2,0,-1)
32.16	2.7830	3.2	(2,1,-2)
35.19	2.5504	18.5	(2,2,-2)
37.13	2.4216	31.9	(1,-1,1)
41.27	2.1875	1.7	(2,0,-2)
42.68	2.1187	3.1	(2,-1,-1)
44.28	2.0455	1.4	(3,1,-2)
48.41	1.8803	1.1	(3,2,-3)
49.92	1.8268	2.0	(3,0,-2)
52.08	1.7561	23.9	(3,1,-3)
53.52	1.7123	11.0	(2,-2,0)
60.83	1.5229	14.9	(3,3,-4)
62.54	1.4851	1.1	(4,1,-3)
63.41	1.4668	26.2	(3,-1,-2)
65.68	1.4216	11.8	(4,0,-2)
74.39	1.2752	2.0	(4,4,-4)
79.09	1.2108	3.4	(2,-2,2)
85.29	1.1379	11.5	(5,1,-4)
86.20	1.1283	5.6	(5,3,-5)
87.58	1.1140	5.5	(4,-2,-1)
89.63	1.0938	5.2	(4,0,-4)

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Energy Properties

Formation Energy/atom

0.36672

eV/atom

Energy/atom

-25.46512

eV/atom

Energy above Hull

0.3667

eV/atom

Uncorrected Energy

-5.6227

eV/atom

Volume/atom

29.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5121

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (5)

aaaddbxe aaadmfuh aaadvzvq aaaesmkg aaafbmvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976410

Reference Citation

The crystal structure and related material properties of Nd3Cr were obtained from the Materials Project database (MP-ID: mp-976410, 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_Nd3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14371441
_cell_length_b   6.14371441
_cell_length_c   6.14371441
_cell_angle_alpha   133.57403588
_cell_angle_beta   133.57403588
_cell_angle_gamma   67.75408581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Cr
_chemical_formula_sum   'Nd3 Cr1'
_cell_volume   119.64040061
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.50000000  1.0
  Nd  Nd1  1  0.25000000  0.75000000  0.50000000  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

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