HoEr(NiH4)2

高熵材料 HEA

MP-ID: mp-3251344 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HoEr(NiH4)2

MP-ID

mp-3251344

Elements

Sites

Density

7.9946

g/cm³

Volume

95.06

Å³

Cell a

3.5859

Cell b

4.6521

Cell c

5.9746

α Angle

90.00

β Angle

107.50

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
24.71	3.6036	42.3	(0,1,-1)
24.71	3.6036	42.3	(0,1,1)
26.05	3.4212	10.8	(1,0,-1)
26.06	3.4199	10.4	(1,0,0)
31.40	2.8491	100.0	(0,0,2)
32.49	2.7561	53.9	(1,1,-1)
32.49	2.7561	53.9	(1,-1,-1)
32.49	2.7555	52.7	(1,-1,0)
32.49	2.7555	52.7	(1,1,0)
34.38	2.6084	24.7	(1,0,-2)
34.40	2.6068	25.6	(1,0,1)
37.00	2.4296	9.8	(0,1,-2)
37.00	2.4296	9.8	(0,1,2)
38.71	2.3261	67.9	(0,2,0)
39.61	2.2752	30.7	(1,1,-2)
39.61	2.2752	30.7	(1,-1,-2)
39.63	2.2741	30.8	(1,-1,1)
39.63	2.2741	30.8	(1,1,1)
47.25	1.9236	2.7	(1,2,-1)
47.25	1.9236	2.7	(1,-2,-1)
47.26	1.9234	2.6	(1,-2,0)
47.26	1.9234	2.6	(1,2,0)
50.66	1.8018	26.7	(0,2,-2)
50.66	1.8018	26.7	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.53891

eV/atom

Energy/atom

-10.40650

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4065

eV/atom

Volume/atom

7.92

Å³

c/a Ratio

1.6661

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

90.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3542

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczrs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251344

Reference Citation

The crystal structure and related material properties of HoEr(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3251344, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HoEr(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58588075
_cell_length_b   4.65214374
_cell_length_c   5.97458833
_cell_angle_alpha   90.00016334
_cell_angle_beta   107.49923397
_cell_angle_gamma   89.99999815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr(NiH4)2
_chemical_formula_sum   'Ho1 Er1 Ni2 H8'
_cell_volume   95.05572665
_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
  Ho  Ho0  1  0.13359570  0.24999821  0.26734499  1.0
  Er  Er1  1  0.86613623  0.75000303  0.73233904  1.0
  Ni  Ni2  1  0.59292812  0.74999757  0.19082491  1.0
  Ni  Ni3  1  0.40697052  0.25000340  0.80864068  1.0
  H  H4  1  0.49998025  0.00007176  0.99990267  1.0
  H  H5  1  0.49997924  0.49993076  0.99990095  1.0
  H  H6  1  0.08498369  0.75000168  0.16983641  1.0
  H  H7  1  0.69319722  0.00108028  0.38623740  1.0
  H  H8  1  0.69319795  0.49892097  0.38623853  1.0
  H  H9  1  0.30751345  0.50349064  0.61527291  1.0
  H  H10  1  0.30751565  0.99650729  0.61527636  1.0
  H  H11  1  0.91400198  0.24999942  0.82818415  1.0

Get direct link