NdAu

传统材料 TRA

MP-ID: mp-999338 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdAu

MP-ID

mp-999338

Elements

Sites

Density

10.8667

g/cm³

Volume

104.28

Å³

Cell a

3.8833

Cell b

4.7471

Cell c

5.9808

α Angle

90.00

β Angle

71.06

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.67	5.6568	12.9	(0,0,1)
24.23	3.6730	10.8	(1,0,1)
24.48	3.6363	1.9	(0,1,1)
30.78	2.9050	100.0	(1,1,1)
31.63	2.8284	33.1	(0,0,2)
33.11	2.7054	10.6	(1,0,2)
37.00	2.4298	28.1	(0,1,2)
37.91	2.3735	37.4	(0,2,0)
38.29	2.3505	94.0	(1,1,2)
41.25	2.1887	2.5	(0,2,1)
45.50	1.9935	4.4	(1,2,1)
46.45	1.9551	2.8	(1,0,3)
46.45	1.9551	2.8	(1,0,-2)
46.79	1.9417	20.7	(2,0,1)
48.26	1.8856	3.0	(0,0,3)
49.64	1.8365	1.5	(2,0,2)
50.18	1.8182	18.4	(0,2,2)
50.49	1.8077	1.6	(1,1,3)
51.20	1.7842	6.2	(1,2,2)
52.20	1.7524	2.6	(0,1,3)
57.58	1.6008	12.2	(2,0,3)
61.09	1.5169	13.2	(2,1,3)
61.44	1.5090	2.4	(1,2,3)
61.44	1.5090	2.4	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.81088

eV/atom

Energy/atom

-4.83190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.9108

eV/atom

Volume/atom

26.07

Å³

c/a Ratio

1.5401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Nd · 0.500

Related Tasks

Related computation task IDs (5)

aaaciscx aaaegzmc aaaeuwlw aaafashg aaafcbeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999338

Reference Citation

The crystal structure and related material properties of NdAu were obtained from the Materials Project database (MP-ID: mp-999338, 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_NdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88332701
_cell_length_b   4.74706248
_cell_length_c   5.98075549
_cell_angle_alpha   90.00000000
_cell_angle_beta   71.05550929
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAu
_chemical_formula_sum   'Nd2 Au2'
_cell_volume   104.27967606
_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
  Nd  Nd0  1  0.13662680  0.75000000  0.72674539  1.0
  Nd  Nd1  1  0.86337320  0.25000000  0.27325461  1.0
  Au  Au2  1  0.41285879  0.75000000  0.17428243  1.0
  Au  Au3  1  0.58714121  0.25000000  0.82571757  1.0

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