Zr2MnOs3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293944 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zr2MnOs3

MP-ID

mp-3293944

Elements

Sites

Density

13.5500

g/cm³

Volume

198.06

Å³

Cell a

5.1025

Cell b

5.2883

Cell c

8.5822

α Angle

90.00

β Angle

90.00

γ Angle

121.21

Space Group

Cmcm

Point Group

mmm

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
19.63	4.5228	15.7	(1,-1,0)
20.35	4.3639	39.6	(1,0,0)
20.70	4.2911	9.1	(0,0,2)
22.86	3.8899	48.2	(1,0,1)
28.68	3.1130	8.5	(1,-1,2)
28.68	3.1130	8.5	(0,1,2)
35.21	2.5490	18.3	(2,-1,0)
35.21	2.5490	18.3	(1,1,0)
37.19	2.4177	29.0	(1,-1,3)
37.60	2.3925	55.8	(1,0,3)
39.86	2.2614	1.7	(2,-2,0)
39.86	2.2614	1.7	(0,2,0)
40.05	2.2511	100.0	(1,-2,2)
41.19	2.1915	31.6	(2,-1,2)
41.19	2.1915	31.6	(1,1,2)
41.29	2.1868	44.6	(2,-2,1)
41.29	2.1868	44.6	(0,2,1)
41.38	2.1819	1.8	(2,0,0)
42.12	2.1456	39.8	(0,0,4)
42.76	2.1147	39.0	(2,0,1)
45.33	2.0006	19.2	(2,-2,2)
45.33	2.0006	19.2	(0,2,2)
46.70	1.9450	21.5	(2,0,2)
46.87	1.9385	13.1	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.51511

eV/atom

Energy/atom

-37.03821

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0382

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.6820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.3365

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5644

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4050

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.965

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293944

Reference Citation

The crystal structure and related material properties of Zr2MnOs3 were obtained from the Materials Project database (MP-ID: mp-3293944, 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_Zr2MnOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10245389
_cell_length_b   5.28832198
_cell_length_c   8.58223481
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.21251473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnOs3
_chemical_formula_sum   'Zr4 Mn2 Os6'
_cell_volume   198.05736995
_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
  Zr  Zr0  1  0.33805635  0.66902868  0.06605865  1.0
  Zr  Zr1  1  0.66194365  0.33097132  0.56605865  1.0
  Zr  Zr2  1  0.66194365  0.33097132  0.93394135  1.0
  Zr  Zr3  1  0.33805635  0.66902868  0.43394135  1.0
  Mn  Mn4  1  0.66777404  0.83388652  0.75000000  1.0
  Mn  Mn5  1  0.33222596  0.16611348  0.25000000  1.0
  Os  Os6  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os7  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os8  1  0.17032958  0.34593910  0.75000000  1.0
  Os  Os9  1  0.82967042  0.17561052  0.25000000  1.0
  Os  Os10  1  0.82967042  0.65406090  0.25000000  1.0
  Os  Os11  1  0.17032958  0.82438948  0.75000000  1.0

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