Gd3ReO7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31101 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Gd3ReO7

MP-ID

mp-31101

Elements

Sites

Density

8.4682

g/cm³

Volume

301.96

Å³

Cell a

6.5507

Cell b

6.5507

Cell c

7.5018

α Angle

90.00

β Angle

90.00

γ Angle

110.28

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
14.41	6.1447	2.9	(1,0,0)
16.49	5.3751	1.2	(1,-1,0)
18.67	4.7536	1.6	(1,0,1)
26.61	3.3502	5.7	(1,1,1)
27.87	3.2016	1.0	(1,0,2)
29.03	3.0760	100.0	(1,-1,2)
29.06	3.0723	97.6	(2,0,0)
30.10	2.9685	3.5	(2,-1,1)
31.47	2.8431	6.8	(2,0,1)
33.34	2.6876	25.5	(2,-2,0)
33.83	2.6499	46.2	(1,1,2)
41.35	2.1833	1.4	(3,-1,0)
43.15	2.0964	4.1	(3,-1,1)
43.52	2.0795	2.3	(1,1,3)
44.22	2.0482	2.2	(3,0,0)
45.53	1.9923	4.1	(3,-2,1)
45.88	1.9779	2.0	(2,-1,3)
46.84	1.9394	2.3	(2,0,3)
48.23	1.8870	53.1	(3,-1,2)
48.54	1.8755	16.9	(0,0,4)
48.63	1.8721	9.7	(2,2,0)
50.23	1.8164	3.3	(2,2,1)
51.70	1.7680	1.4	(3,1,0)
53.23	1.7208	6.5	(3,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-3.29913

eV/atom

Energy/atom

-11.41843

eV/atom

Energy above Hull

0.0298

eV/atom

Uncorrected Energy

-10.9812

eV/atom

Volume/atom

13.73

Å³

c/a Ratio

1.1452

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.3472

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.126990

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

2.1691

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0100

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.576

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7828

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadnlak aaadtjtt aaadyvey aaaetnsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31101

Reference Citation

The crystal structure and related material properties of Gd3ReO7 were obtained from the Materials Project database (MP-ID: mp-31101, 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_Gd3ReO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55066047
_cell_length_b   6.55066047
_cell_length_c   7.50182900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.27820297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3ReO7
_chemical_formula_sum   'Gd6 Re2 O14'
_cell_volume   301.96028960
_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
  Gd  Gd0  1  0.50000000  0.50000000  0.00000000  1.0
  Gd  Gd1  1  0.50000000  0.50000000  0.50000000  1.0
  Gd  Gd2  1  0.44478500  0.97944400  0.75000000  1.0
  Gd  Gd3  1  0.55521500  0.02055600  0.25000000  1.0
  Gd  Gd4  1  0.97944400  0.44478500  0.75000000  1.0
  Gd  Gd5  1  0.02055600  0.55521500  0.25000000  1.0
  Re  Re6  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.61077800  0.34523500  0.75000000  1.0
  O  O9  1  0.38922200  0.65476500  0.25000000  1.0
  O  O10  1  0.34523500  0.61077800  0.75000000  1.0
  O  O11  1  0.65476500  0.38922200  0.25000000  1.0
  O  O12  1  0.32001000  0.06736400  0.02957700  1.0
  O  O13  1  0.67999000  0.93263600  0.52957700  1.0
  O  O14  1  0.06736400  0.32001000  0.47042300  1.0
  O  O15  1  0.93263600  0.67999000  0.97042300  1.0
  O  O16  1  0.95117200  0.95117200  0.25000000  1.0
  O  O17  1  0.04882800  0.04882800  0.75000000  1.0
  O  O18  1  0.06736400  0.32001000  0.02957700  1.0
  O  O19  1  0.93263600  0.67999000  0.52957700  1.0
  O  O20  1  0.32001000  0.06736400  0.47042300  1.0
  O  O21  1  0.67999000  0.93263600  0.97042300  1.0

Get direct link