Nd2CoH8Rh

高熵材料 HEA

MP-ID: mp-3251235 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Nd2CoH8Rh

MP-ID

mp-3251235

Elements

Sites

Density

6.6759

g/cm³

Volume

114.02

Å³

Cell a

6.3255

Cell b

6.3255

Cell c

4.9488

α Angle

90.00

β Angle

90.00

γ Angle

144.84

Space Group

Amm2

Point Group

mm2

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
14.69	6.0302	3.8	(1,-1,0)
17.92	4.9488	1.8	(0,0,1)
23.25	3.8255	17.2	(1,-1,1)
24.44	3.6423	1.3	(1,0,0)
24.44	3.6423	1.3	(0,1,0)
29.63	3.0151	45.3	(2,-2,0)
30.47	2.9334	100.0	(1,0,1)
32.33	2.7695	9.3	(2,-1,0)
32.33	2.7695	9.3	(1,-2,0)
34.84	2.5748	12.0	(2,-2,1)
36.31	2.4744	33.2	(0,0,2)
37.20	2.4168	33.3	(2,-1,1)
37.20	2.4168	33.3	(1,-2,1)
44.25	2.0468	1.5	(1,0,2)
47.54	1.9128	25.0	(2,-2,2)
47.60	1.9104	16.3	(1,1,0)
48.26	1.8857	7.3	(3,-2,1)
48.26	1.8857	7.3	(2,-3,1)
48.91	1.8623	6.7	(3,-3,1)
49.39	1.8452	5.9	(2,-1,2)
49.39	1.8452	5.9	(1,-2,2)
53.62	1.7091	2.0	(2,0,1)
53.62	1.7091	2.0	(0,2,1)
57.07	1.6137	7.0	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.55210

eV/atom

Energy/atom

-10.87271

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.8727

eV/atom

Volume/atom

9.50

Å³

c/a Ratio

0.7824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6953

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.2406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

93.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3971

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.684

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcznn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251235

Reference Citation

The crystal structure and related material properties of Nd2CoH8Rh were obtained from the Materials Project database (MP-ID: mp-3251235, 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_Nd2CoH8Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32553072
_cell_length_b   6.32552964
_cell_length_c   4.94881455
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.84379582
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2CoH8Rh
_chemical_formula_sum   'Nd2 Co1 H8 Rh1'
_cell_volume   114.01772982
_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  0.86825467  0.13174533  0.75000000  1.0
  Nd  Nd1  1  0.13517842  0.86482158  0.25000000  1.0
  Co  Co2  1  0.40140143  0.59859857  0.25000000  1.0
  H  H3  1  0.09005295  0.90994705  0.75000000  1.0
  H  H4  1  0.91335996  0.08664004  0.25000000  1.0
  H  H5  1  0.69298289  0.30701711  0.50551733  1.0
  H  H6  1  0.30877045  0.69122955  0.49464421  1.0
  H  H7  1  0.69298289  0.30701711  0.99448267  1.0
  H  H8  1  0.30877045  0.69122955  0.00535579  1.0
  H  H9  1  0.49824737  0.50175263  0.00434008  1.0
  H  H10  1  0.49824737  0.50175263  0.49565992  1.0
  Rh  Rh11  1  0.59175017  0.40824983  0.75000000  1.0

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