Pr7O12

传统材料 TRA

MP-ID: mp-991772 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pr7O12

MP-ID

mp-991772

Elements

Sites

Density

4.8844

g/cm³

Volume

400.60

Å³

Cell a

6.1384

Cell b

8.6809

Cell c

8.6809

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
11.77	7.5179	4.1	(0,1,-1,0)
18.66	4.7547	7.9	(1,1,-2,0)
20.46	4.3405	100.0	(0,2,-2,-1)
25.13	3.5440	94.9	(1,1,-2,1)
27.83	3.2057	52.3	(1,2,-3,0)
31.48	2.8415	60.4	(2,0,-2,1)
34.79	2.5786	56.4	(1,2,-3,1)
35.83	2.5060	3.7	(0,3,-3,0)
35.83	2.5060	3.8	(2,2,-4,-1)
37.84	2.3774	1.9	(2,2,-4,0)
38.81	2.3201	42.5	(1,3,-4,0)
41.61	2.1702	3.0	(0,2,-2,2)
41.61	2.1702	8.7	(0,4,-4,-2)
43.40	2.0851	11.1	(0,3,-3,1)
43.40	2.0851	51.2	(0,4,-4,-1)
44.27	2.0461	4.2	(1,2,-3,2)
45.97	1.9743	19.1	(3,1,-4,-1)
46.80	1.9411	11.8	(2,3,-5,0)
48.43	1.8795	1.5	(0,4,-4,0)
48.43	1.8795	1.2	(0,4,-4,-4)
49.23	1.8508	4.2	(3,1,-4,1)
50.81	1.7971	7.4	(1,4,-5,0)
50.81	1.7971	21.8	(3,2,-5,0)
51.58	1.7720	13.7	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-2.58471

eV/atom

Energy/atom

-7.47649

eV/atom

Energy above Hull

0.8501

eV/atom

Uncorrected Energy

-7.0426

eV/atom

Volume/atom

21.08

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0116

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

N/A

Solute Fraction

0.368

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.403

Family

Binary Alloy

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaaceldc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-991772

Reference Citation

The crystal structure and related material properties of Pr7O12 were obtained from the Materials Project database (MP-ID: mp-991772, 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_Pr7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13834500
_cell_length_b   8.68093100
_cell_length_c   8.68093095
_cell_angle_alpha   119.99999640
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr7O12
_chemical_formula_sum   'Pr7 O12'
_cell_volume   400.60332273
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.86119000  0.60809000  0.30715700  1.0
  Pr  Pr2  1  0.69906800  0.13881000  0.53072000  1.0
  Pr  Pr3  1  0.39191000  0.30093200  0.16212300  1.0
  Pr  Pr4  1  0.13881000  0.39191000  0.69284300  1.0
  Pr  Pr5  1  0.30093200  0.86119000  0.46928000  1.0
  Pr  Pr6  1  0.60809000  0.69906800  0.83787700  1.0
  O  O7  1  0.93377300  0.67442700  0.73491500  1.0
  O  O8  1  0.06048800  0.06622700  0.39180000  1.0
  O  O9  1  0.32557300  0.93951200  0.87328500  1.0
  O  O10  1  0.06622700  0.32557300  0.26508500  1.0
  O  O11  1  0.93951200  0.93377300  0.60820000  1.0
  O  O12  1  0.67442700  0.06048800  0.12671500  1.0
  O  O13  1  0.58088300  0.82100500  0.25926900  1.0
  O  O14  1  0.43826400  0.41911700  0.59811200  1.0
  O  O15  1  0.17899500  0.56173600  0.14261900  1.0
  O  O16  1  0.41911700  0.17899500  0.74073100  1.0
  O  O17  1  0.56173600  0.58088300  0.40188800  1.0
  O  O18  1  0.82100500  0.43826400  0.85738100  1.0

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