CrFe2MoP2

高熵材料 HEA

MP-ID: mp-3293956 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

CrFe2MoP2

MP-ID

mp-3293956

Elements

Sites

Density

7.6014

g/cm³

Volume

140.50

Å³

Cell a

3.6050

Cell b

5.8793

Cell c

6.6288

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
13.36	6.6288	13.8	(0,0,1)
24.70	3.6050	5.1	(1,0,0)
28.18	3.1670	8.3	(1,0,1)
30.41	2.9397	5.9	(0,2,0)
30.97	2.8872	5.7	(0,1,2)
32.10	2.7882	8.3	(1,1,1)
33.34	2.6873	3.6	(0,2,1)
36.84	2.4399	1.4	(1,0,2)
39.56	2.2782	32.1	(1,2,0)
40.01	2.2536	100.0	(1,1,2)
41.04	2.1993	15.0	(0,2,2)
41.93	2.1545	82.3	(1,2,1)
43.77	2.0684	33.3	(0,1,3)
48.31	1.8839	24.2	(1,0,3)
48.44	1.8794	26.9	(0,3,1)
48.49	1.8775	6.2	(1,2,2)
50.64	1.8025	38.6	(2,0,0)
50.90	1.7940	14.9	(1,1,3)
51.76	1.7663	6.3	(0,2,3)
54.39	1.6869	11.8	(0,3,2)
55.11	1.6665	4.1	(1,3,1)
55.45	1.6572	3.5	(0,0,4)
57.81	1.5951	2.9	(0,1,4)
58.16	1.5861	2.5	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.44465

eV/atom

Energy/atom

-15.10736

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1074

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.8388

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.1154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2113

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.416

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293956

Reference Citation

The crystal structure and related material properties of CrFe2MoP2 were obtained from the Materials Project database (MP-ID: mp-3293956, 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_CrFe2MoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60500727
_cell_length_b   5.87930267
_cell_length_c   6.62880720
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2MoP2
_chemical_formula_sum   'Cr2 Fe4 Mo2 P4'
_cell_volume   140.49709710
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.25000000  0.97909059  0.32576047  1.0
  Cr  Cr1  1  0.25000000  0.47909059  0.17423953  1.0
  Fe  Fe2  1  0.25000000  0.85737548  0.94055439  1.0
  Fe  Fe3  1  0.25000000  0.35737548  0.55944561  1.0
  Fe  Fe4  1  0.75000000  0.14399163  0.06521765  1.0
  Fe  Fe5  1  0.75000000  0.64399163  0.43478235  1.0
  Mo  Mo6  1  0.75000000  0.02205886  0.67174213  1.0
  Mo  Mo7  1  0.75000000  0.52205886  0.82825787  1.0
  P  P8  1  0.25000000  0.22673285  0.88046372  1.0
  P  P9  1  0.25000000  0.72673285  0.61953628  1.0
  P  P10  1  0.75000000  0.77075059  0.12148080  1.0
  P  P11  1  0.75000000  0.27075059  0.37851920  1.0

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