La3OsO7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31353 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

La3OsO7

MP-ID

mp-31353

Elements

Sites

Density

7.4360

g/cm³

Volume

321.10

Å³

Cell a

6.7381

Cell b

6.7381

Cell c

7.6495

α Angle

90.00

β Angle

90.00

γ Angle

112.40

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
14.22	6.2297	9.5	(1,0,0)
15.83	5.5993	4.0	(1,-1,0)
18.37	4.8305	3.6	(1,0,1)
23.74	3.7484	3.4	(1,1,0)
26.48	3.3660	11.7	(1,1,1)
27.36	3.2594	2.2	(1,0,2)
28.26	3.1583	100.0	(1,-1,2)
28.66	3.1148	80.0	(2,0,0)
29.16	3.0621	7.0	(2,-1,1)
31.00	2.8848	13.1	(2,0,1)
31.97	2.7996	22.8	(2,-2,0)
33.47	2.6771	39.0	(1,1,2)
37.23	2.4152	5.1	(2,0,2)
38.14	2.3598	2.0	(1,0,3)
40.20	2.2431	4.5	(3,-1,0)
41.98	2.1524	7.2	(3,-1,1)
42.11	2.1460	2.1	(3,-2,0)
42.90	2.1083	5.0	(1,1,3)
43.59	2.0766	5.3	(3,0,0)
43.81	2.0662	8.1	(3,-2,1)
44.03	2.0564	1.0	(2,1,2)
44.71	2.0271	4.0	(2,-1,3)
46.00	1.9730	4.5	(2,0,3)
46.96	1.9349	43.9	(3,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-3.17099

eV/atom

Energy/atom

-8.68654

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7353

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.1353

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8600

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1498

J/mol·K

Ω Parameter

2.0609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0341

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnmkx aaadteyf aaaetmak aaafwvzf aaagafss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31353

Reference Citation

The crystal structure and related material properties of La3OsO7 were obtained from the Materials Project database (MP-ID: mp-31353, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La3OsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73811353
_cell_length_b   6.73811353
_cell_length_c   7.64945939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.40056719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3OsO7
_chemical_formula_sum   'La6 Os2 O14'
_cell_volume   321.09545589
_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
  La  La0  1  0.50000000  0.50000000  0.00000000  1.0
  La  La1  1  0.50000000  0.50000000  0.50000000  1.0
  La  La2  1  0.41182207  0.96647121  0.75000000  1.0
  La  La3  1  0.58817793  0.03352879  0.25000000  1.0
  La  La4  1  0.96647121  0.41182207  0.75000000  1.0
  La  La5  1  0.03352879  0.58817793  0.25000000  1.0
  Os  Os6  1  0.00000000  -0.00000000  0.00000000  1.0
  Os  Os7  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O8  1  0.59997970  0.33932296  0.75000000  1.0
  O  O9  1  0.40002030  0.66067704  0.25000000  1.0
  O  O10  1  0.33932296  0.59997970  0.75000000  1.0
  O  O11  1  0.66067704  0.40002030  0.25000000  1.0
  O  O12  1  0.30698712  0.05833810  0.04062757  1.0
  O  O13  1  0.69301288  0.94166190  0.54062757  1.0
  O  O14  1  0.05833810  0.30698712  0.45937243  1.0
  O  O15  1  0.94166190  0.69301288  0.95937243  1.0
  O  O16  1  0.91878177  0.91878177  0.25000000  1.0
  O  O17  1  0.08121823  0.08121823  0.75000000  1.0
  O  O18  1  0.05833810  0.30698712  0.04062757  1.0
  O  O19  1  0.94166190  0.69301288  0.54062757  1.0
  O  O20  1  0.30698712  0.05833810  0.45937243  1.0
  O  O21  1  0.69301288  0.94166190  0.95937243  1.0

Get direct link