Pa2Co2H5N

High-Entropy Materials HEA

MP-ID: mp-3252449 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pa2Co2H5N

MP-ID

mp-3252449

Elements

Sites

Density

10.1018

g/cm³

Volume

98.46

Å³

Cell a

5.9835

Cell b

5.9835

Cell c

4.3993

α Angle

90.00

β Angle

90.00

γ Angle

141.31

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
15.70	5.6457	4.0	(1,-1,0)
23.79	3.7404	33.2	(1,0,0)
25.67	3.4702	63.2	(1,-1,1)
31.39	2.8497	100.0	(1,0,1)
31.70	2.8228	45.0	(2,-2,0)
32.81	2.7295	32.1	(2,-1,0)
37.87	2.3758	4.2	(2,-2,1)
38.83	2.3194	71.0	(2,-1,1)
41.03	2.1997	29.3	(0,0,2)
45.78	1.9821	22.1	(1,1,0)
46.27	1.9622	5.6	(3,-2,0)
47.98	1.8961	11.3	(1,0,2)
50.96	1.7921	14.7	(3,-2,1)
52.76	1.7351	21.9	(2,-2,2)
52.92	1.7302	18.0	(3,-3,1)
53.22	1.7212	19.3	(2,0,1)
53.50	1.7127	17.7	(2,-1,2)
56.75	1.6222	17.6	(3,-1,0)
60.86	1.5220	1.8	(3,-1,1)
62.13	1.4941	9.7	(4,-3,0)
63.14	1.4725	16.4	(1,1,2)
63.54	1.4643	4.4	(3,-2,2)
65.80	1.4194	5.3	(1,-1,3)
66.04	1.4147	10.9	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.52291

eV/atom

Energy/atom

-21.18139

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-21.1814

eV/atom

Volume/atom

9.85

Å³

c/a Ratio

0.7352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3558

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

3.5540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

77.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4179

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252449

Reference Citation

The crystal structure and related material properties of Pa2Co2H5N were obtained from the Materials Project database (MP-ID: mp-3252449, 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_Pa2Co2H5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98352666
_cell_length_b   5.98352665
_cell_length_c   4.39933168
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.30877897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa2Co2H5N
_chemical_formula_sum   'Pa2 Co2 H5 N1'
_cell_volume   98.46155542
_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
  Pa  Pa0  1  0.62850756  0.37149244  0.25000000  1.0
  Pa  Pa1  1  0.37575640  0.62424360  0.75000000  1.0
  Co  Co2  1  0.08242385  0.91757615  0.75000000  1.0
  Co  Co3  1  0.91825255  0.08174745  0.25000000  1.0
  H  H4  1  0.18808414  0.81191586  0.48622854  1.0
  H  H5  1  0.18808414  0.81191586  0.01377146  1.0
  H  H6  1  0.81285800  0.18714200  0.99105806  1.0
  H  H7  1  0.81285800  0.18714200  0.50894194  1.0
  H  H8  1  0.42493415  0.57506585  0.25000000  1.0
  N  N9  1  0.56824122  0.43175878  0.75000000  1.0

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