YbPa(CoH4)2

高熵材料 HEA

MP-ID: mp-3251350 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbPa(CoH4)2

MP-ID

mp-3251350

Elements

Sites

Density

8.7338

g/cm³

Volume

100.77

Å³

Cell a

6.0721

Cell b

6.0721

Cell c

4.8410

α Angle

90.00

β Angle

90.00

γ Angle

145.63

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
15.27	5.8009	3.2	(1,-1,0)
18.33	4.8410	2.1	(0,0,1)
23.94	3.7168	56.9	(1,-1,1)
25.99	3.4281	17.5	(1,0,0)
30.83	2.9005	48.9	(2,-2,0)
31.99	2.7977	100.0	(1,0,1)
34.08	2.6304	24.8	(2,-1,0)
36.10	2.4881	6.6	(2,-2,1)
37.14	2.4205	33.5	(0,0,2)
38.97	2.3113	57.9	(2,-1,1)
45.90	1.9773	9.1	(1,0,2)
46.61	1.9485	1.7	(3,-2,0)
49.02	1.8584	27.8	(2,-2,2)
50.49	1.8076	23.1	(3,-2,1)
50.85	1.7957	10.7	(3,-3,1)
50.89	1.7942	14.3	(1,1,0)
51.29	1.7812	8.3	(2,-1,2)
51.29	1.7812	8.3	(1,-2,2)
57.00	1.6158	12.0	(2,0,1)
59.46	1.5546	5.3	(1,-1,3)
60.69	1.5259	7.2	(3,-1,0)
60.69	1.5259	7.2	(1,-3,0)
61.64	1.5047	9.2	(4,-3,0)
63.74	1.4600	13.9	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.37883

eV/atom

Energy/atom

-14.33673

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3367

eV/atom

Volume/atom

8.40

Å³

c/a Ratio

0.7973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2853

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012750

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

91.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3426

smaller = more stable mixing

VEC

3.636

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)

aaahczry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251350

Reference Citation

The crystal structure and related material properties of YbPa(CoH4)2 were obtained from the Materials Project database (MP-ID: mp-3251350, 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_YbPa(CoH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07205634
_cell_length_b   6.07205593
_cell_length_c   4.84095234
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.62707548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPa(CoH4)2
_chemical_formula_sum   'Yb1 Pa1 Co2 H8'
_cell_volume   100.76867902
_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  0.13327382  0.86672618  0.25000000  1.0
  Pa  Pa1  1  0.86968925  0.13031075  0.75000000  1.0
  Co  Co2  1  0.59856478  0.40143522  0.75000000  1.0
  Co  Co3  1  0.40206752  0.59793248  0.25000000  1.0
  H  H4  1  0.08061250  0.91938750  0.75000000  1.0
  H  H5  1  0.90484043  0.09515957  0.25000000  1.0
  H  H6  1  0.69832731  0.30167269  0.51052751  1.0
  H  H7  1  0.30748596  0.69251404  0.50488148  1.0
  H  H8  1  0.69832731  0.30167269  0.98947249  1.0
  H  H9  1  0.30748596  0.69251404  0.99511852  1.0
  H  H10  1  0.49966308  0.50033692  0.99673068  1.0
  H  H11  1  0.49966308  0.50033692  0.50326932  1.0

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