Nd3AlC3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293827 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

Nd3AlC3

MP-ID

mp-3293827

Elements

Sites

Density

5.7780

g/cm³

Volume

284.94

Å³

Cell a

3.7526

Cell b

7.4261

Cell c

10.2249

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
8.65	10.2249	5.3	(0,0,1)
14.74	6.0086	14.6	(0,1,1)
17.35	5.1125	4.0	(0,0,2)
21.10	4.2110	3.3	(0,1,2)
23.71	3.7526	8.7	(1,0,0)
23.97	3.7130	8.1	(0,2,0)
25.28	3.5229	30.6	(1,0,1)
25.52	3.4901	29.7	(0,2,1)
26.15	3.4083	48.3	(0,0,3)
28.03	3.1829	1.6	(1,1,1)
28.82	3.0976	5.1	(0,1,3)
29.53	3.0251	72.9	(1,0,2)
29.74	3.0043	70.9	(0,2,2)
31.94	2.8016	5.3	(1,1,2)
33.97	2.6394	100.0	(1,2,0)
35.11	2.5562	4.5	(0,0,4)
35.58	2.5230	11.1	(1,0,3)
35.76	2.5109	10.7	(0,2,3)
37.20	2.4170	6.5	(0,1,4)
37.65	2.3889	7.5	(1,1,3)
38.38	2.3453	2.3	(1,2,2)
40.49	2.2280	2.5	(0,3,2)
43.36	2.0868	48.5	(1,2,3)
44.29	2.0450	8.2	(0,0,5)

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Energy Properties

Formation Energy/atom

-0.39987

eV/atom

Energy/atom

-18.23242

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2324

eV/atom

Volume/atom

20.35

Å³

c/a Ratio

2.7248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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 · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.2347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6579

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.797

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293827

Reference Citation

The crystal structure and related material properties of Nd3AlC3 were obtained from the Materials Project database (MP-ID: mp-3293827, 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_Nd3AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75260333
_cell_length_b   7.42608515
_cell_length_c   10.22493864
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3AlC3
_chemical_formula_sum   'Nd6 Al2 C6'
_cell_volume   284.93991766
_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  0.50000000  0.50961350  0.19441992  1.0
  Nd  Nd1  1  0.50000000  0.49038650  0.80558008  1.0
  Nd  Nd2  1  0.50000000  0.99038650  0.19441992  1.0
  Nd  Nd3  1  0.50000000  0.00961350  0.80558008  1.0
  Nd  Nd4  1  0.00000000  0.75000000  0.45883554  1.0
  Nd  Nd5  1  0.00000000  0.25000000  0.54116446  1.0
  Al  Al6  1  0.00000000  0.75000000  0.01130900  1.0
  Al  Al7  1  0.00000000  0.25000000  0.98869100  1.0
  C  C8  1  0.50000000  0.50672661  0.56387596  1.0
  C  C9  1  0.50000000  0.49327339  0.43612404  1.0
  C  C10  1  0.50000000  0.99327339  0.56387596  1.0
  C  C11  1  0.50000000  0.00672661  0.43612404  1.0
  C  C12  1  0.00000000  0.75000000  0.20836122  1.0
  C  C13  1  0.00000000  0.25000000  0.79163878  1.0

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