Rb3Cr

传统材料 TRA

MP-ID: mp-975045 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Rb3Cr

MP-ID

mp-975045

Elements

Sites

Density

2.1667

g/cm³

Volume

236.35

Å³

Cell a

6.1828

Cell b

6.1828

Cell c

6.1828

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
14.33	6.1828	2.6	(1,0,0)
20.31	4.3719	2.4	(1,1,0)
24.94	3.5697	100.0	(1,1,1)
28.88	3.0914	51.5	(2,0,0)
32.38	2.7651	1.6	(2,1,0)
35.57	2.5241	1.3	(2,1,1)
41.30	2.1860	37.8	(2,2,0)
48.85	1.8642	45.6	(3,1,1)
51.18	1.7848	13.2	(2,2,2)
59.83	1.5457	6.1	(4,0,0)
65.84	1.4184	18.2	(3,3,1)
67.78	1.3825	16.7	(4,2,0)
75.30	1.2621	12.3	(4,2,2)
80.77	1.1899	13.7	(5,1,1)
89.71	1.0930	4.1	(4,4,0)

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Energy Properties

Formation Energy/atom

0.71170

eV/atom

Energy/atom

-2.43696

eV/atom

Energy above Hull

0.7117

eV/atom

Uncorrected Energy

-2.4370

eV/atom

Volume/atom

59.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1894

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (5)

aaadodyn aaadvupu aaaefuft aaaeqcqh aaafbdxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975045

Reference Citation

The crystal structure and related material properties of Rb3Cr were obtained from the Materials Project database (MP-ID: mp-975045, 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_Rb3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18283800
_cell_length_b   6.18283800
_cell_length_c   6.18283800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Cr
_chemical_formula_sum   'Rb3 Cr1'
_cell_volume   236.35435144
_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
  Rb  Rb0  1  0.00000000  0.50000000  0.50000000  1.0
  Rb  Rb1  1  0.50000000  0.00000000  0.50000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

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