Pm2CoIr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-863660 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pm2CoIr

MP-ID

mp-863660

Elements

Sites

Density

10.4668

g/cm³

Volume

85.85

Å³

Cell a

4.9517

Cell b

4.9517

Cell c

4.9517

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.98	4.0431	14.0	(1,0,0)
21.98	4.0431	4.7	(1,1,1)
36.28	2.4759	25.0	(1,0,-1)
36.28	2.4759	25.0	(1,-1,0)
36.28	2.4759	100.0	(2,1,1)
42.83	2.1114	3.5	(1,1,-1)
42.83	2.1114	2.6	(1,2,0)
42.83	2.1114	4.3	(2,2,1)
52.25	1.7507	8.8	(0,2,2)
52.25	1.7507	8.8	(2,2,0)
52.25	1.7507	8.8	(2,0,2)
57.35	1.6066	1.5	(3,1,1)
57.35	1.6066	1.9	(1,3,1)
65.27	1.4294	4.5	(2,-1,-1)
65.27	1.4294	13.4	(3,1,0)
65.27	1.4294	9.0	(3,0,1)
65.27	1.4294	13.4	(1,3,0)
65.27	1.4294	13.4	(3,3,2)
69.78	1.3477	1.1	(3,2,0)
77.03	1.2379	2.8	(2,0,-2)
77.03	1.2379	2.8	(2,-2,0)
77.03	1.2379	11.1	(4,2,2)
81.28	1.1837	1.2	(4,3,2)
88.25	1.1072	2.0	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-0.41610

eV/atom

Energy/atom

-31.58480

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5848

eV/atom

Volume/atom

21.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0285

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.1402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4689

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.786

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachutl aaadulha aaaehbha aaaetevo aaafslln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863660

Reference Citation

The crystal structure and related material properties of Pm2CoIr were obtained from the Materials Project database (MP-ID: mp-863660, 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_Pm2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95171915
_cell_length_b   4.95171915
_cell_length_c   4.95171915
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00003004
_cell_angle_gamma   60.00001001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm2CoIr
_chemical_formula_sum   'Pm2 Co1 Ir1'
_cell_volume   85.85253978
_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
  Pm  Pm0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pm  Pm1  1  0.50000100  0.50000100  0.50000100  1.0
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir3  1  0.74999900  0.74999900  0.74999900  1.0

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