NdTh(NiH4)2

高熵材料 HEA

MP-ID: mp-3251498 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NdTh(NiH4)2

MP-ID

mp-3251498

Elements

Sites

Density

7.6935

g/cm³

Volume

108.29

Å³

Cell a

6.1808

Cell b

6.1809

Cell c

4.8004

α Angle

90.00

β Angle

90.00

γ Angle

143.81

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
15.08	5.8751	13.6	(1,-1,0)
18.48	4.8004	8.2	(0,0,1)
23.94	3.7173	90.2	(1,-1,1)
24.39	3.6498	15.2	(0,1,0)
24.39	3.6498	15.2	(1,0,0)
30.43	2.9376	85.1	(2,-2,0)
30.77	2.9054	100.0	(0,1,1)
30.77	2.9054	99.9	(1,0,1)
32.66	2.7419	27.5	(1,-2,0)
32.66	2.7419	27.5	(2,-1,0)
35.84	2.5056	19.9	(2,-2,1)
37.47	2.4002	59.9	(0,0,2)
37.78	2.3809	59.1	(1,-2,1)
37.79	2.3809	59.1	(2,-1,1)
40.60	2.2219	2.7	(1,-1,2)
45.22	2.0054	7.1	(0,1,2)
45.22	2.0054	7.1	(1,0,2)
45.24	2.0044	1.4	(2,-3,0)
45.24	2.0044	1.4	(3,-2,0)
47.35	1.9199	32.5	(1,1,0)
49.01	1.8587	46.6	(2,-2,2)
49.26	1.8497	18.8	(2,-3,1)
49.26	1.8497	18.8	(3,-2,1)
50.32	1.8133	21.2	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.50131

eV/atom

Energy/atom

-13.37611

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3761

eV/atom

Volume/atom

9.02

Å³

c/a Ratio

0.7767

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

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

2.8525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

92.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3610

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251498

Reference Citation

The crystal structure and related material properties of NdTh(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3251498, 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_NdTh(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18080469
_cell_length_b   6.18085277
_cell_length_c   4.80041491
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.80712890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTh(NiH4)2
_chemical_formula_sum   'Nd1 Th1 Ni2 H8'
_cell_volume   108.29189769
_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  0.86607728  0.13393142  0.75000000  1.0
  Th  Th1  1  0.13215292  0.86786529  0.25000000  1.0
  Ni  Ni2  1  0.59125960  0.40845274  0.75000000  1.0
  Ni  Ni3  1  0.40876740  0.59131666  0.25000000  1.0
  H  H4  1  0.08648393  0.91361118  0.75000000  1.0
  H  H5  1  0.91795637  0.08203446  0.25000000  1.0
  H  H6  1  0.68906796  0.31094522  0.50432071  1.0
  H  H7  1  0.30866882  0.69134552  0.48930643  1.0
  H  H8  1  0.68906796  0.31094522  0.99567929  1.0
  H  H9  1  0.30866882  0.69134552  0.01069357  1.0
  H  H10  1  0.50091397  0.49910389  0.00315949  1.0
  H  H11  1  0.50091397  0.49910389  0.49684051  1.0

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