SmTh(NiH4)2

高熵材料 HEA

MP-ID: mp-3250266 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SmTh(NiH4)2

MP-ID

mp-3250266

Elements

Sites

Density

7.9160

g/cm³

Volume

106.53

Å³

Cell a

6.1466

Cell b

6.1466

Cell c

4.7753

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
15.16	5.8426	11.5	(1,-1,0)
18.58	4.7753	7.0	(0,0,1)
24.07	3.6974	91.9	(1,-1,1)
24.53	3.6294	15.3	(0,1,0)
24.53	3.6294	15.3	(1,0,0)
30.60	2.9213	85.6	(2,-2,0)
30.95	2.8896	100.0	(0,1,1)
30.95	2.8896	100.0	(1,0,1)
32.85	2.7267	27.3	(1,-2,0)
32.85	2.7267	27.3	(2,-1,0)
36.04	2.4920	19.2	(2,-2,1)
37.67	2.3877	59.8	(0,0,2)
38.00	2.3679	58.3	(1,-2,1)
38.00	2.3679	58.3	(2,-1,1)
40.83	2.2102	2.3	(1,-1,2)
45.47	1.9947	14.3	(1,0,2)
45.51	1.9933	1.3	(2,-3,0)
45.51	1.9933	1.3	(3,-2,0)
47.63	1.9091	32.4	(1,1,0)
49.29	1.8487	46.9	(2,-2,2)
49.56	1.8395	19.3	(2,-3,1)
49.56	1.8395	19.3	(3,-2,1)
50.62	1.8033	21.0	(3,-3,1)
50.83	1.7963	16.9	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.50297

eV/atom

Energy/atom

-13.40402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4040

eV/atom

Volume/atom

8.88

Å³

c/a Ratio

0.7769

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

92.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3552

smaller = more stable mixing

VEC

3.000

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)

aaahcycg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250266

Reference Citation

The crystal structure and related material properties of SmTh(NiH4)2 were obtained from the Materials Project database (MP-ID: mp-3250266, 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_SmTh(NiH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14660564
_cell_length_b   6.14660703
_cell_length_c   4.77531528
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.80920673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTh(NiH4)2
_chemical_formula_sum   'Sm1 Th1 Ni2 H8'
_cell_volume   106.53077643
_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
  Sm  Sm0  1  0.86592461  0.13407539  0.75000000  1.0
  Th  Th1  1  0.13215956  0.86784044  0.25000000  1.0
  Ni  Ni2  1  0.59168325  0.40831675  0.75000000  1.0
  Ni  Ni3  1  0.40768543  0.59231457  0.25000000  1.0
  H  H4  1  0.08514695  0.91485305  0.75000000  1.0
  H  H5  1  0.91586246  0.08413754  0.25000000  1.0
  H  H6  1  0.69094973  0.30905027  0.50579480  1.0
  H  H7  1  0.30889022  0.69110978  0.49481243  1.0
  H  H8  1  0.69094973  0.30905027  0.99420520  1.0
  H  H9  1  0.30889022  0.69110978  0.00518757  1.0
  H  H10  1  0.50092842  0.49907158  0.00410814  1.0
  H  H11  1  0.50092842  0.49907158  0.49589186  1.0

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