YbY(NiH4)2

高熵材料 HEA

MP-ID: mp-3251517 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbY(NiH4)2

MP-ID

mp-3251517

Elements

Sites

Density

6.6746

g/cm³

Volume

96.38

Å³

Cell a

3.5599

Cell b

4.7151

Cell c

6.0110

α Angle

90.00

β Angle

107.21

γ Angle

90.00

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
15.43	5.7418	26.3	(0,0,1)
18.82	4.7151	15.2	(0,1,0)
24.43	3.6439	50.0	(0,1,1)
26.21	3.4005	8.8	(1,0,0)
26.21	3.4001	8.5	(1,0,-1)
31.15	2.8709	94.4	(0,0,2)
32.46	2.7581	100.0	(1,1,0)
32.47	2.7578	98.9	(1,1,-1)
34.40	2.6071	18.8	(1,0,1)
34.41	2.6066	19.2	(1,0,-2)
36.65	2.4521	23.5	(0,1,2)
38.17	2.3575	64.9	(0,2,0)
39.50	2.2816	66.4	(1,1,1)
39.50	2.2812	66.5	(1,1,-2)
41.40	2.1809	5.0	(0,2,1)
46.89	1.9375	4.5	(1,2,0)
46.90	1.9374	4.4	(1,2,-1)
47.08	1.9301	1.1	(1,0,2)
47.09	1.9298	1.1	(1,0,-3)
47.51	1.9139	2.1	(0,0,3)
50.06	1.8220	50.6	(0,2,2)
51.14	1.7863	16.9	(1,1,2)
51.15	1.7860	16.6	(1,1,-3)
51.33	1.7800	29.0	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.52702

eV/atom

Energy/atom

-9.56430

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.5643

eV/atom

Volume/atom

8.03

Å³

c/a Ratio

1.6885

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

2.6417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

91.556%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3818

smaller = more stable mixing

VEC

3.750

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)

aaahczyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251517

Reference Citation

The crystal structure and related material properties of YbY(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3251517, 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_YbY(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55992662
_cell_length_b   4.71505009
_cell_length_c   6.01103097
_cell_angle_alpha   90.00000000
_cell_angle_beta   107.21207794
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY(NiH4)2
_chemical_formula_sum   'Yb1 Y1 Ni2 H8'
_cell_volume   96.37800086
_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
  Yb  Yb0  1  0.13079539  0.24999900  0.26150531  1.0
  Y  Y1  1  0.86648285  0.75000000  0.73278092  1.0
  Ni  Ni2  1  0.59718538  0.75000000  0.19239233  1.0
  Ni  Ni3  1  0.40262688  0.24999900  0.80780612  1.0
  H  H4  1  0.50130570  0.00130959  0.00254438  1.0
  H  H5  1  0.50130570  0.49869041  0.00254438  1.0
  H  H6  1  0.08313065  0.75000000  0.16612171  1.0
  H  H7  1  0.69256399  0.98961644  0.38508912  1.0
  H  H8  1  0.69256399  0.51038356  0.38508912  1.0
  H  H9  1  0.31039793  0.50116373  0.62088759  1.0
  H  H10  1  0.31039793  0.99883827  0.62088759  1.0
  H  H11  1  0.91124762  0.24999900  0.82234841  1.0

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