Pm4Mn3TcO12

High-Entropy Materials HEA

MP-ID: mp-3296966 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pm4Mn3TcO12

MP-ID

mp-3296966

Elements

Sites

Density

7.0727

g/cm³

Volume

242.95

Å³

Cell a

5.4253

Cell b

5.8102

Cell c

7.7078

α Angle

90.48

β Angle

89.78

γ Angle

90.25

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
15.25	5.8099	2.0	(0,1,0)
16.34	5.4252	2.2	(1,0,0)
19.05	4.6583	2.6	(0,1,-1)
19.21	4.6208	1.0	(0,1,1)
20.05	4.4286	6.3	(1,0,-1)
22.37	3.9738	18.6	(1,-1,0)
22.47	3.9568	20.5	(1,1,0)
23.08	3.8537	29.3	(0,0,2)
25.13	3.5443	12.5	(1,-1,1)
25.27	3.5243	10.5	(1,1,-1)
25.30	3.5198	32.5	(1,-1,-1)
25.33	3.5158	29.6	(1,1,1)
30.78	2.9050	72.4	(0,2,0)
32.22	2.7783	98.1	(1,-1,2)
32.38	2.7649	100.0	(1,1,-2)
32.48	2.7566	87.2	(1,1,2)
32.50	2.7548	83.8	(1,-1,-2)
32.86	2.7259	29.5	(0,2,-1)
33.02	2.7126	93.5	(2,0,0)
33.04	2.7108	22.8	(0,2,1)
34.92	2.5692	1.5	(0,0,3)
38.30	2.3500	6.7	(2,-1,1)
38.46	2.3405	1.9	(2,-1,-1)
38.50	2.3383	1.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.84300

eV/atom

Energy/atom

-15.83537

eV/atom

Energy above Hull

0.0281

eV/atom

Uncorrected Energy

-15.8354

eV/atom

Volume/atom

12.15

Å³

c/a Ratio

1.4207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0223

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296966

Reference Citation

The crystal structure and related material properties of Pm4Mn3TcO12 were obtained from the Materials Project database (MP-ID: mp-3296966, 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_Pm4Mn3TcO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42529412
_cell_length_b   5.81020068
_cell_length_c   7.70780004
_cell_angle_alpha   90.48309651
_cell_angle_beta   89.78332865
_cell_angle_gamma   90.24757055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm4Mn3TcO12
_chemical_formula_sum   'Pm4 Mn3 Tc1 O12'
_cell_volume   242.95303087
_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  0.98125118  0.07391060  0.25471251  1.0
  Pm  Pm1  1  0.51420637  0.56685241  0.25667813  1.0
  Pm  Pm2  1  0.48579363  0.43314759  0.74332187  1.0
  Pm  Pm3  1  0.01874882  0.92608940  0.74528749  1.0
  Mn  Mn4  1  0.00000000  0.49999900  0.00000000  1.0
  Mn  Mn5  1  0.50000100  0.00000000  0.50000000  1.0
  Mn  Mn6  1  0.00000000  0.49999900  0.50000000  1.0
  Tc  Tc7  1  0.50000100  0.00000000  0.00000000  1.0
  O  O8  1  0.68316479  0.29532245  0.05684649  1.0
  O  O9  1  0.80087171  0.81246514  0.05324609  1.0
  O  O10  1  0.09706178  0.47016207  0.25688983  1.0
  O  O11  1  0.39497636  0.96549279  0.24977441  1.0
  O  O12  1  0.70525961  0.31257756  0.45166986  1.0
  O  O13  1  0.78739250  0.81788618  0.45156330  1.0
  O  O14  1  0.21260750  0.18211382  0.54843670  1.0
  O  O15  1  0.29474039  0.68742144  0.54833014  1.0
  O  O16  1  0.60502364  0.03450821  0.75022559  1.0
  O  O17  1  0.90293822  0.52983793  0.74311017  1.0
  O  O18  1  0.19912829  0.18753486  0.94675491  1.0
  O  O19  1  0.31683521  0.70467655  0.94315451  1.0

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