Ta3Mn4MoP4

高熵材料 HEA

MP-ID: mp-3295679 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ta3Mn4MoP4

MP-ID

mp-3295679

Elements

Sites

Density

10.3561

g/cm³

Volume

157.53

Å³

Cell a

3.4761

Cell b

6.1755

Cell c

7.3383

α Angle

90.22

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.06	7.3383	10.8	(0,0,1)
14.34	6.1755	7.4	(0,1,0)
18.74	4.7340	18.2	(0,1,-1)
18.82	4.7161	25.9	(0,1,1)
24.26	3.6691	11.4	(0,0,2)
25.63	3.4761	2.1	(1,0,0)
28.24	3.1597	7.5	(0,1,-2)
28.34	3.1491	2.0	(0,1,2)
28.41	3.1414	70.2	(1,0,1)
28.92	3.0877	42.2	(0,2,0)
29.49	3.0292	3.0	(1,1,0)
31.39	2.8500	3.5	(0,2,-1)
31.48	2.8421	8.6	(0,2,1)
31.94	2.8019	2.1	(1,1,-1)
31.99	2.7981	2.7	(1,1,1)
35.58	2.5234	2.1	(1,0,2)
38.02	2.3670	13.9	(0,2,-2)
38.17	2.3580	9.2	(0,2,2)
38.50	2.3381	94.2	(1,1,-2)
38.58	2.3338	100.0	(1,1,2)
39.02	2.3085	46.6	(1,2,0)
39.58	2.2772	47.3	(0,1,-3)
39.68	2.2712	47.1	(0,1,3)
40.95	2.2039	74.3	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.69327

eV/atom

Energy/atom

-22.90903

eV/atom

Energy above Hull

0.0410

eV/atom

Uncorrected Energy

-22.9090

eV/atom

Volume/atom

13.13

Å³

c/a Ratio

2.1111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.5844

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.6049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.089%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3238

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295679

Reference Citation

The crystal structure and related material properties of Ta3Mn4MoP4 were obtained from the Materials Project database (MP-ID: mp-3295679, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ta3Mn4MoP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47606103
_cell_length_b   6.17553017
_cell_length_c   7.33833882
_cell_angle_alpha   90.22101099
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Mn4MoP4
_chemical_formula_sum   'Ta3 Mn4 Mo1 P4'
_cell_volume   157.52742316
_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
  Ta  Ta0  1  0.25000000  0.53437146  0.33263951  1.0
  Ta  Ta1  1  0.25000000  0.03411320  0.16777379  1.0
  Ta  Ta2  1  0.75000000  0.46795929  0.66658592  1.0
  Mn  Mn3  1  0.75000000  0.35855537  0.05939342  1.0
  Mn  Mn4  1  0.25000000  0.63784567  0.93769285  1.0
  Mn  Mn5  1  0.75000000  0.86062583  0.43812695  1.0
  Mn  Mn6  1  0.25000000  0.13997784  0.56104343  1.0
  Mo  Mo7  1  0.75000000  0.96706727  0.83892224  1.0
  P  P8  1  0.25000000  0.77002041  0.63495129  1.0
  P  P9  1  0.75000000  0.23472670  0.36765196  1.0
  P  P10  1  0.25000000  0.26210418  0.86517586  1.0
  P  P11  1  0.75000000  0.73262978  0.13004278  1.0

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