NdCoRe2C

高熵材料 HEA

MP-ID: mp-3251110 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdCoRe2C

MP-ID

mp-3251110

Elements

Sites

Density

12.3665

g/cm³

Volume

157.80

Å³

Cell a

5.7013

Cell b

5.7013

Cell c

7.4949

α Angle

90.00

β Angle

90.00

γ Angle

139.63

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
16.57	5.3511	41.1	(1,-1,0)
20.39	4.3550	10.4	(1,-1,1)
23.74	3.7474	2.8	(0,0,2)
26.91	3.3127	12.0	(0,1,1)
26.91	3.3127	12.0	(1,0,1)
29.09	3.0696	48.2	(1,-1,2)
33.49	2.6755	2.2	(2,-2,0)
33.92	2.6429	71.3	(1,-2,0)
33.92	2.6429	71.3	(2,-1,0)
34.09	2.6304	100.0	(1,0,2)
35.63	2.5198	44.3	(2,-2,1)
36.03	2.4924	8.0	(1,-2,1)
36.03	2.4924	8.0	(2,-1,1)
39.82	2.2637	46.8	(1,-1,3)
41.47	2.1775	17.3	(2,-2,2)
41.83	2.1598	7.4	(1,-2,2)
41.83	2.1598	7.4	(2,-1,2)
43.75	2.0693	81.2	(1,0,3)
46.14	1.9673	50.9	(1,1,0)
48.41	1.8802	5.0	(2,-3,0)
48.41	1.8802	5.0	(3,-2,0)
48.59	1.8737	5.0	(0,0,4)
49.35	1.8465	2.6	(0,2,0)
49.35	1.8465	2.6	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.21682

eV/atom

Energy/atom

-31.70096

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.7010

eV/atom

Volume/atom

15.78

Å³

c/a Ratio

1.3146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0185

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.5454

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4466

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251110

Reference Citation

The crystal structure and related material properties of NdCoRe2C were obtained from the Materials Project database (MP-ID: mp-3251110, 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_NdCoRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70126676
_cell_length_b   5.70126827
_cell_length_c   7.49486059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.62793160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoRe2C
_chemical_formula_sum   'Nd2 Co2 Re4 C2'
_cell_volume   157.80213096
_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  0.53349438  0.46650561  0.25000000  1.0
  Nd  Nd1  1  0.46650562  0.53349439  0.75000000  1.0
  Co  Co2  1  0.26281275  0.73718725  0.25000000  1.0
  Co  Co3  1  0.73718725  0.26281275  0.75000000  1.0
  Re  Re4  1  0.82221257  0.17778743  0.06439825  1.0
  Re  Re5  1  0.17778743  0.82221257  0.93560175  1.0
  Re  Re6  1  0.17778743  0.82221257  0.56439825  1.0
  Re  Re7  1  0.82221257  0.17778743  0.43560175  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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